methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C13H10ClN3O5S — CID 8820069

IUPACmethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C13H10ClN3O5S/c1-6-10(12(19)22-2)23-13(15-6)16-11(18)7-3-4-8(14)9(5-7)17(20)21/h3-5H,1-2H3,(H,15,16,18)
InChIKeyFSDNSTMROHZKPE-UHFFFAOYSA-N
MW355.76 g/mol
LogP3.05
Rot. Bonds4

About methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8820069) has the molecular formula C13H10ClN3O5S and a molecular weight of 355.76 g/mol. Its IUPAC name is methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8820069
Molecular FormulaC13H10ClN3O5S
Molecular Weight355.76 g/mol
Exact Mass355.00
IUPAC Namemethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C13H10ClN3O5S/c1-6-10(12(19)22-2)23-13(15-6)16-11(18)7-3-4-8(14)9(5-7)17(20)21/h3-5H,1-2H3,(H,15,16,18)
InChIKeyFSDNSTMROHZKPE-UHFFFAOYSA-N
XLogP3.05
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 55383656
ethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5132858
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
methyl 2-[[4-(tert-butylcarbamoyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 48850323
methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
CID 17103774
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
(2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone
CID 13151122
methyl 4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 44922171
N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363703
ethyl 2-[(3-chloro-4-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1047479
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 8820069) is methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nc1C.
What is the InChIKey of methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FSDNSTMROHZKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O5S/c1-6-10(12(19)22-2)23-13(15-6)16-11(18)7-3-4-8(14)9(5-7)17(20)21/h3-5H,1-2H3,(H,15,16,18).
What are the key properties of methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 355.76 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8820069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).