2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid

C18H13N3O5S — CID 3123320

IUPAC2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)O)n2)cc1
InChIInChI=1S/C18H13N3O5S/c1-10-5-7-11(8-6-10)13-9-27-18(19-13)20-16(22)12-3-2-4-14(21(25)26)15(12)17(23)24/h2-9H,1H3,(H,23,24)(H,19,20,22)
InChIKeyZTBPWJOAMTTZRA-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.98
Rot. Bonds5

About 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid

2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid (PubChem CID 3123320) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid
PubChem CID3123320
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)O)n2)cc1
InChIInChI=1S/C18H13N3O5S/c1-10-5-7-11(8-6-10)13-9-27-18(19-13)20-16(22)12-3-2-4-14(21(25)26)15(12)17(23)24/h2-9H,1H3,(H,23,24)(H,19,20,22)
InChIKeyZTBPWJOAMTTZRA-UHFFFAOYSA-N
XLogP3.98
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid (CID 3123320) is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid is Cc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid?
The InChIKey is ZTBPWJOAMTTZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c1-10-5-7-11(8-6-10)13-9-27-18(19-13)20-16(22)12-3-2-4-14(21(25)26)15(12)17(23)24/h2-9H,1H3,(H,23,24)(H,19,20,22).
What are the key properties of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid?
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid has a molecular weight of 383.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid is sourced from PubChem (CID 3123320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).