(2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone

C17H12ClN3O3S — CID 13151122

IUPAC(2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone
SMILESCc1nc(Nc2ccccc2)sc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O3S/c1-10-16(25-17(19-10)20-12-5-3-2-4-6-12)15(22)11-7-8-13(18)14(9-11)21(23)24/h2-9H,1H3,(H,19,20)
InChIKeyMDOVWJOFWXCUME-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.99
Rot. Bonds5

About (2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone

(2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone (PubChem CID 13151122) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is (2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone
PubChem CID13151122
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name(2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone
SMILESCc1nc(Nc2ccccc2)sc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O3S/c1-10-16(25-17(19-10)20-12-5-3-2-4-6-12)15(22)11-7-8-13(18)14(9-11)21(23)24/h2-9H,1H3,(H,19,20)
InChIKeyMDOVWJOFWXCUME-UHFFFAOYSA-N
XLogP4.99
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

bis(2-anilino-4-methyl-1,3-thiazol-5-yl)methanone
CID 87664196
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 8820069
3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162000
(2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 2814833
2-anilino-N'-(2,4-dinitrophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 3837233
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22533936
4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
CID 90547168
1-(2-anilino-4-methyl-1,3-thiazol-5-yl)propan-1-one;ethane
CID 144672585
4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
CID 1365570
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30142383

Frequently Asked Questions

What is the IUPAC name of (2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone?
The IUPAC name of (2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone (CID 13151122) is (2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone.
What is the SMILES notation for (2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone?
The canonical SMILES for (2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone is Cc1nc(Nc2ccccc2)sc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone?
The InChIKey is MDOVWJOFWXCUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c1-10-16(25-17(19-10)20-12-5-3-2-4-6-12)15(22)11-7-8-13(18)14(9-11)21(23)24/h2-9H,1H3,(H,19,20).
What are the key properties of (2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone?
(2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone has a molecular weight of 373.82 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 13151122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).