methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate

C18H13N3O5S — CID 4169959

IUPACmethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C18H13N3O5S/c1-26-17(23)13-4-2-12(3-5-13)16(22)20-18-19-15(10-27-18)11-6-8-14(9-7-11)21(24)25/h2-10H,1H3,(H,19,20,22)
InChIKeyXZTGILHTADPCDH-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.76
Rot. Bonds5

About methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate

methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate (PubChem CID 4169959) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
PubChem CID4169959
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Namemethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C18H13N3O5S/c1-26-17(23)13-4-2-12(3-5-13)16(22)20-18-19-15(10-27-18)11-6-8-14(9-7-11)21(24)25/h2-10H,1H3,(H,19,20,22)
InChIKeyXZTGILHTADPCDH-UHFFFAOYSA-N
XLogP3.76
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.76
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'}

Analyze methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 42993225
4-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3324049
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 46820400
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 108754607
methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate
CID 17424348
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate
CID 146190126

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate (CID 4169959) is methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.
What is the InChIKey of methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The InChIKey is XZTGILHTADPCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c1-26-17(23)13-4-2-12(3-5-13)16(22)20-18-19-15(10-27-18)11-6-8-14(9-7-11)21(24)25/h2-10H,1H3,(H,19,20,22).
What are the key properties of methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate has a molecular weight of 383.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 4169959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).