(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride

C20H18ClN3O2S — CID 163326029

IUPAC(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride
SMILESCC(=O)Nc1nc(-c2cccc(NC(=O)/C=C/c3ccccc3)c2)cs1.Cl
InChIInChI=1S/C20H17N3O2S.ClH/c1-14(24)21-20-23-18(13-26-20)16-8-5-9-17(12-16)22-19(25)11-10-15-6-3-2-4-7-15;/h2-13H,1H3,(H,22,25)(H,21,23,24);1H/b11-10+;
InChIKeyNAWNGXBHUDKZGC-ASTDGNLGSA-N
MW399.90 g/mol
LogP4.84
Rot. Bonds5

About (E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride

(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride (PubChem CID 163326029) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is (E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride
PubChem CID163326029
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride
SMILESCC(=O)Nc1nc(-c2cccc(NC(=O)/C=C/c3ccccc3)c2)cs1.Cl
InChIInChI=1S/C20H17N3O2S.ClH/c1-14(24)21-20-23-18(13-26-20)16-8-5-9-17(12-16)22-19(25)11-10-15-6-3-2-4-7-15;/h2-13H,1H3,(H,22,25)(H,21,23,24);1H/b11-10+;
InChIKeyNAWNGXBHUDKZGC-ASTDGNLGSA-N
XLogP4.84
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.84
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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Related Compounds

N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
3-(4-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4564383
(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
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 7583048
(E)-3-(3,5-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 25208412
(E)-3-(3-bromophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7948149
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 24632450
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18899245
3-(4-chlorophenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4674865
N-[3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564819
(E)-N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 8502228

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride (CID 163326029) is (E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride is CC(=O)Nc1nc(-c2cccc(NC(=O)/C=C/c3ccccc3)c2)cs1.Cl.
What is the InChIKey of (E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride?
The InChIKey is NAWNGXBHUDKZGC-ASTDGNLGSA-N. The full InChI is InChI=1S/C20H17N3O2S.ClH/c1-14(24)21-20-23-18(13-26-20)16-8-5-9-17(12-16)22-19(25)11-10-15-6-3-2-4-7-15;/h2-13H,1H3,(H,22,25)(H,21,23,24);1H/b11-10+;.
What are the key properties of (E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride?
(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride has a molecular weight of 399.90 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 163326029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).