2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C11H7ClN2O4S — CID 19965126

IUPAC2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc([N+](=O)[O-])ccc2Cl)sc1C(=O)O
InChIInChI=1S/C11H7ClN2O4S/c1-5-9(11(15)16)19-10(13-5)7-4-6(14(17)18)2-3-8(7)12/h2-4H,1H3,(H,15,16)
InChIKeyXUIKHWODHQYBFT-UHFFFAOYSA-N
MW298.71 g/mol
LogP3.38
Rot. Bonds3

About 2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 19965126) has the molecular formula C11H7ClN2O4S and a molecular weight of 298.71 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID19965126
Molecular FormulaC11H7ClN2O4S
Molecular Weight298.71 g/mol
Exact Mass297.98
IUPAC Name2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc([N+](=O)[O-])ccc2Cl)sc1C(=O)O
InChIInChI=1S/C11H7ClN2O4S/c1-5-9(11(15)16)19-10(13-5)7-4-6(14(17)18)2-3-8(7)12/h2-4H,1H3,(H,15,16)
InChIKeyXUIKHWODHQYBFT-UHFFFAOYSA-N
XLogP3.38
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 46656729
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide
CID 121123062
N-[(2-chloro-5-nitrophenyl)methyl]-2-(dimethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 75396466
2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid
CID 53227505
CID 161054765
CID 161054765
2-(2-chloro-5-nitrophenyl)-5-methylpyridine
CID 66878225
bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone
CID 88595016
2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62308714
2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole
CID 134121605
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745206

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 19965126) is 2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc([N+](=O)[O-])ccc2Cl)sc1C(=O)O.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XUIKHWODHQYBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O4S/c1-5-9(11(15)16)19-10(13-5)7-4-6(14(17)18)2-3-8(7)12/h2-4H,1H3,(H,15,16).
What are the key properties of 2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 298.71 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19965126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).