(E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide

C27H26N2O3S2 — CID 89230379

IUPAC(E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(C2CSC(NC(=O)/C=C/c3ccc(OCc4ccc(SC)cc4)cc3)=N2)cc1
InChIInChI=1S/C27H26N2O3S2/c1-31-22-12-8-21(9-13-22)25-18-34-27(28-25)29-26(30)16-7-19-3-10-23(11-4-19)32-17-20-5-14-24(33-2)15-6-20/h3-16,25H,17-18H2,1-2H3,(H,28,29,30)/b16-7+
InChIKeyVQPMVXZYTSUGQL-FRKPEAEDSA-N
MW490.65 g/mol
LogP5.97
Rot. Bonds8

About (E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide

(E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 89230379) has the molecular formula C27H26N2O3S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide
PubChem CID89230379
Molecular FormulaC27H26N2O3S2
Molecular Weight490.65 g/mol
Exact Mass490.14
IUPAC Name(E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(C2CSC(NC(=O)/C=C/c3ccc(OCc4ccc(SC)cc4)cc3)=N2)cc1
InChIInChI=1S/C27H26N2O3S2/c1-31-22-12-8-21(9-13-22)25-18-34-27(28-25)29-26(30)16-7-19-3-10-23(11-4-19)32-17-20-5-14-24(33-2)15-6-20/h3-16,25H,17-18H2,1-2H3,(H,28,29,30)/b16-7+
InChIKeyVQPMVXZYTSUGQL-FRKPEAEDSA-N
XLogP5.97
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide
CID 87722661
(E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
CID 89230431
(E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
CID 89230640
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1472319
2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
CID 2926145
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5077526
(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
CID 127027135
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323
(E)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19228487
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191389

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide (CID 89230379) is (E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide is COc1ccc(C2CSC(NC(=O)/C=C/c3ccc(OCc4ccc(SC)cc4)cc3)=N2)cc1.
What is the InChIKey of (E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is VQPMVXZYTSUGQL-FRKPEAEDSA-N. The full InChI is InChI=1S/C27H26N2O3S2/c1-31-22-12-8-21(9-13-22)25-18-34-27(28-25)29-26(30)16-7-19-3-10-23(11-4-19)32-17-20-5-14-24(33-2)15-6-20/h3-16,25H,17-18H2,1-2H3,(H,28,29,30)/b16-7+.
What are the key properties of (E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide?
(E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 490.65 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 89230379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).