5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid

C14H11ClN2O3S — CID 43358258

IUPAC5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1nc(/C=C/C(=O)Nc2ccc(Cl)cc2C(=O)O)cs1
InChIInChI=1S/C14H11ClN2O3S/c1-8-16-10(7-21-8)3-5-13(18)17-12-4-2-9(15)6-11(12)14(19)20/h2-7H,1H3,(H,17,18)(H,19,20)/b5-3+
InChIKeyONUSEABDLILDAX-HWKANZROSA-N
MW322.77 g/mol
LogP3.46
Rot. Bonds4

About 5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid

5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 43358258) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID43358258
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1nc(/C=C/C(=O)Nc2ccc(Cl)cc2C(=O)O)cs1
InChIInChI=1S/C14H11ClN2O3S/c1-8-16-10(7-21-8)3-5-13(18)17-12-4-2-9(15)6-11(12)14(19)20/h2-7H,1H3,(H,17,18)(H,19,20)/b5-3+
InChIKeyONUSEABDLILDAX-HWKANZROSA-N
XLogP3.46
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 ≤ 53.46
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

2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
(E)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16592845
2-hydroxy-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170101
2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358317
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 76986589
4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide
CID 47085141
5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid
CID 29069723
(E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16592074

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid (CID 43358258) is 5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid is Cc1nc(/C=C/C(=O)Nc2ccc(Cl)cc2C(=O)O)cs1.
What is the InChIKey of 5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is ONUSEABDLILDAX-HWKANZROSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-8-16-10(7-21-8)3-5-13(18)17-12-4-2-9(15)6-11(12)14(19)20/h2-7H,1H3,(H,17,18)(H,19,20)/b5-3+.
What are the key properties of 5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 322.77 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 43358258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).