N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C20H18FN3O3S2 — CID 76870485

IUPACN-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCc1sc(NC(=O)C=Cc2ccc(NS(C)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3S2/c1-13-19(15-6-8-16(21)9-7-15)23-20(28-13)22-18(25)12-5-14-3-10-17(11-4-14)24-29(2,26)27/h3-12,24H,1-2H3,(H,22,23,25)
InChIKeyCNXTTYXGFXBYLO-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.28
Rot. Bonds6

About N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 76870485) has the molecular formula C20H18FN3O3S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID76870485
Molecular FormulaC20H18FN3O3S2
Molecular Weight431.51 g/mol
Exact Mass431.08
IUPAC NameN-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCc1sc(NC(=O)C=Cc2ccc(NS(C)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3S2/c1-13-19(15-6-8-16(21)9-7-15)23-20(28-13)22-18(25)12-5-14-3-10-17(11-4-14)24-29(2,26)27/h3-12,24H,1-2H3,(H,22,23,25)
InChIKeyCNXTTYXGFXBYLO-UHFFFAOYSA-N
XLogP4.28
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7958407
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19212281
(E)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 730245
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enamide
CID 19211880
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbut-2-enamide
CID 19210593
(E)-3-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7916085
(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 18205332
3-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1292001
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 2071747
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 56572225
(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19211742
(E)-N-[1-(4-fluorophenyl)ethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 24685920

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 76870485) is N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is Cc1sc(NC(=O)C=Cc2ccc(NS(C)(=O)=O)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is CNXTTYXGFXBYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S2/c1-13-19(15-6-8-16(21)9-7-15)23-20(28-13)22-18(25)12-5-14-3-10-17(11-4-14)24-29(2,26)27/h3-12,24H,1-2H3,(H,22,23,25).
What are the key properties of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 431.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 76870485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).