(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one

C82H75F4N11O7S7 — CID 159558607

IUPAC(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCCCc1nc(S/C=C/C(=O)c2ccc(C)cc2)n[nH]1.CCn1ccnc1S/C=C/C(=O)c1ccc(F)cc1.CCn1cnnc1S/C=C/C(=O)c1ccc(F)cc1.Cc1ccc(C(=O)/C=C/Sc2nc(C)c(C)o2)cc1.O=C(/C=C/Sc1ccc[nH]1)c1ccc(F)cc1.O=C(/C=C/Sc1nccs1)c1ccc(F)cc1
InChIInChI=1S/C15H17N3OS.C15H15NO2S.C14H13FN2OS.C13H12FN3OS.C13H10FNOS.C12H8FNOS2/c1-3-4-14-16-15(18-17-14)20-10-9-13(19)12-7-5-11(2)6-8-12;1-10-4-6-13(7-5-10)14(17)8-9-19-15-16-11(2)12(3)18-15;1-2-17-9-8-16-14(17)19-10-7-13(18)11-3-5-12(15)6-4-11;1-2-17-9-15-16-13(17)19-8-7-12(18)10-3-5-11(14)6-4-10;14-11-5-3-10(4-6-11)12(16)7-9-17-13-2-1-8-15-13;13-10-3-1-9(2-4-10)11(15)5-7-16-12-14-6-8-17-12/h5-10H,3-4H2,1-2H3,(H,16,17,18);4-9H,1-3H3;3-10H,2H2,1H3;3-9H,2H2,1H3;1-9,15H;1-8H/b10-9+;9-8+;10-7+;8-7+;9-7+;7-5+
InChIKeyMGHUFUGSBGGFJO-KPNYUIDYSA-N
MW1627.03 g/mol
LogP21.51
Rot. Bonds28

About (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one

(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (PubChem CID 159558607) has the molecular formula C82H75F4N11O7S7 and a molecular weight of 1627.03 g/mol. Its IUPAC name is (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
PubChem CID159558607
Molecular FormulaC82H75F4N11O7S7
Molecular Weight1627.03 g/mol
Exact Mass1625.38
IUPAC Name(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCCCc1nc(S/C=C/C(=O)c2ccc(C)cc2)n[nH]1.CCn1ccnc1S/C=C/C(=O)c1ccc(F)cc1.CCn1cnnc1S/C=C/C(=O)c1ccc(F)cc1.Cc1ccc(C(=O)/C=C/Sc2nc(C)c(C)o2)cc1.O=C(/C=C/Sc1ccc[nH]1)c1ccc(F)cc1.O=C(/C=C/Sc1nccs1)c1ccc(F)cc1
InChIInChI=1S/C15H17N3OS.C15H15NO2S.C14H13FN2OS.C13H12FN3OS.C13H10FNOS.C12H8FNOS2/c1-3-4-14-16-15(18-17-14)20-10-9-13(19)12-7-5-11(2)6-8-12;1-10-4-6-13(7-5-10)14(17)8-9-19-15-16-11(2)12(3)18-15;1-2-17-9-8-16-14(17)19-10-7-13(18)11-3-5-12(15)6-4-11;1-2-17-9-15-16-13(17)19-8-7-12(18)10-3-5-11(14)6-4-10;14-11-5-3-10(4-6-11)12(16)7-9-17-13-2-1-8-15-13;13-10-3-1-9(2-4-10)11(15)5-7-16-12-14-6-8-17-12/h5-10H,3-4H2,1-2H3,(H,16,17,18);4-9H,1-3H3;3-10H,2H2,1H3;3-9H,2H2,1H3;1-9,15H;1-8H/b10-9+;9-8+;10-7+;8-7+;9-7+;7-5+
InChIKeyMGHUFUGSBGGFJO-KPNYUIDYSA-N
XLogP21.51
TPSA247.23 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.03
LogP ≤ 521.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one with MolForge

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Related Compounds

CID 159162537
CID 159162537
2,6-difluoro-N-[4-[4-formyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]benzamide;2,6-difluoro-N-[4-[4-methyl-1-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]benzamide;2,6-difluoro-N-[4-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]benzamide;2,6-difluoro-N-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]benzamide;2,6-difluoro-N-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]benzamide;2,6-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]benzamide;N-[4-[1-(4,5-dimethyl-1,3-oxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide;1-(2-fluorophenyl)-2-[4-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone
CID 160642165

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (CID 159558607) is (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is CCCc1nc(S/C=C/C(=O)c2ccc(C)cc2)n[nH]1.CCn1ccnc1S/C=C/C(=O)c1ccc(F)cc1.CCn1cnnc1S/C=C/C(=O)c1ccc(F)cc1.Cc1ccc(C(=O)/C=C/Sc2nc(C)c(C)o2)cc1.O=C(/C=C/Sc1ccc[nH]1)c1ccc(F)cc1.O=C(/C=C/Sc1nccs1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The InChIKey is MGHUFUGSBGGFJO-KPNYUIDYSA-N. The full InChI is InChI=1S/C15H17N3OS.C15H15NO2S.C14H13FN2OS.C13H12FN3OS.C13H10FNOS.C12H8FNOS2/c1-3-4-14-16-15(18-17-14)20-10-9-13(19)12-7-5-11(2)6-8-12;1-10-4-6-13(7-5-10)14(17)8-9-19-15-16-11(2)12(3)18-15;1-2-17-9-8-16-14(17)19-10-7-13(18)11-3-5-12(15)6-4-11;1-2-17-9-15-16-13(17)19-8-7-12(18)10-3-5-11(14)6-4-10;14-11-5-3-10(4-6-11)12(16)7-9-17-13-2-1-8-15-13;13-10-3-1-9(2-4-10)11(15)5-7-16-12-14-6-8-17-12/h5-10H,3-4H2,1-2H3,(H,16,17,18);4-9H,1-3H3;3-10H,2H2,1H3;3-9H,2H2,1H3;1-9,15H;1-8H/b10-9+;9-8+;10-7+;8-7+;9-7+;7-5+.
What are the key properties of (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one has a molecular weight of 1627.03 g/mol, XLogP of 21.51, 28 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-(1-ethylimidazol-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one;(E)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-en-1-one;(E)-1-(4-methylphenyl)-3-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 159558607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).