(E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C33H27N3O3S2 — CID 18899270

IUPAC(E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCOc1ccccc1-c1csc(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)n1
InChIInChI=1S/C33H27N3O3S2/c1-39-29-18-9-8-17-27(29)28-22-40-33(35-28)36-32(38)31(24-13-6-3-7-14-24)41-26-16-10-15-25(21-26)34-30(37)20-19-23-11-4-2-5-12-23/h2-22,31H,1H3,(H,34,37)(H,35,36,38)/b20-19+
InChIKeyHQPQYWNLDYNREL-FMQUCBEESA-N
MW577.73 g/mol
LogP7.94
Rot. Bonds10

About (E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18899270) has the molecular formula C33H27N3O3S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is (E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID18899270
Molecular FormulaC33H27N3O3S2
Molecular Weight577.73 g/mol
Exact Mass577.15
IUPAC Name(E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCOc1ccccc1-c1csc(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)n1
InChIInChI=1S/C33H27N3O3S2/c1-39-29-18-9-8-17-27(29)28-22-40-33(35-28)36-32(38)31(24-13-6-3-7-14-24)41-26-16-10-15-25(21-26)34-30(37)20-19-23-11-4-2-5-12-23/h2-22,31H,1H3,(H,34,37)(H,35,36,38)/b20-19+
InChIKeyHQPQYWNLDYNREL-FMQUCBEESA-N
XLogP7.94
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713276
2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895178
(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902050
N-[(E)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19302351
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19316164
(E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18899225
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18899212
N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22191284
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18899245
ethyl 2-[2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19299228
4-[[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 19713222
(E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895389

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18899270) is (E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is COc1ccccc1-c1csc(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)n1.
What is the InChIKey of (E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is HQPQYWNLDYNREL-FMQUCBEESA-N. The full InChI is InChI=1S/C33H27N3O3S2/c1-39-29-18-9-8-17-27(29)28-22-40-33(35-28)36-32(38)31(24-13-6-3-7-14-24)41-26-16-10-15-25(21-26)34-30(37)20-19-23-11-4-2-5-12-23/h2-22,31H,1H3,(H,34,37)(H,35,36,38)/b20-19+.
What are the key properties of (E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 577.73 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18899270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).