N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide

C20H16ClN3O2S — CID 1468186

IUPACN-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O2S/c1-13-18(19(26)23-16-9-5-8-15(21)12-16)27-20(22-13)24-17(25)11-10-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,26)(H,22,24,25)/b11-10+
InChIKeyQRGMLNROZHGDDK-ZHACJKMWSA-N
MW397.89 g/mol
LogP5.01
Rot. Bonds5

About N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide

N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 1468186) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID1468186
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC NameN-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O2S/c1-13-18(19(26)23-16-9-5-8-15(21)12-16)27-20(22-13)24-17(25)11-10-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,26)(H,22,24,25)/b11-10+
InChIKeyQRGMLNROZHGDDK-ZHACJKMWSA-N
XLogP5.01
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide (CID 1468186) is N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is QRGMLNROZHGDDK-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-13-18(19(26)23-16-9-5-8-15(21)12-16)27-20(22-13)24-17(25)11-10-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,26)(H,22,24,25)/b11-10+.
What are the key properties of N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide?
N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 397.89 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1468186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).