(Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid

C14H11ClN2O3S — CID 7223548

IUPAC(Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C14H11ClN2O3S/c1-8(6-12(18)19)13(20)17-14-16-11(7-21-14)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,18,19)(H,16,17,20)/b8-6-
InChIKeyDZFSZFLGDVYYHK-VURMDHGXSA-N
MW322.77 g/mol
LogP3.43
Rot. Bonds4

About (Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid

(Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 7223548) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is (Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid
PubChem CID7223548
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name(Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C14H11ClN2O3S/c1-8(6-12(18)19)13(20)17-14-16-11(7-21-14)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,18,19)(H,16,17,20)/b8-6-
InChIKeyDZFSZFLGDVYYHK-VURMDHGXSA-N
XLogP3.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.43
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

ethyl N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamate
CID 3624682
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetohydrazide
CID 2315799
4-acetamido-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 7923619
(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996347
4-chloro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2332435
cis-(1S,2R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 8838993
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]decanamide
CID 4302943
2-(4-chlorophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 844056
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]acetic acid
CID 82134209
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-methylpyridine-2-carboxamide
CID 31948630
(1R,2R,3R,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714884
(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100708964

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid (CID 7223548) is (Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is DZFSZFLGDVYYHK-VURMDHGXSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-8(6-12(18)19)13(20)17-14-16-11(7-21-14)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,18,19)(H,16,17,20)/b8-6-.
What are the key properties of (Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 322.77 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 7223548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).