3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid

C15H15N3O5S — CID 120551144

IUPAC3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid
SMILESCc1cnc(CCN(C)C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C15H15N3O5S/c1-9-8-16-13(24-9)3-4-17(2)14(19)10-5-11(15(20)21)7-12(6-10)18(22)23/h5-8H,3-4H2,1-2H3,(H,20,21)
InChIKeyIQZYYQYWLXCBBK-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.37
Rot. Bonds6

About 3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid

3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid (PubChem CID 120551144) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid
PubChem CID120551144
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid
SMILESCc1cnc(CCN(C)C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C15H15N3O5S/c1-9-8-16-13(24-9)3-4-17(2)14(19)10-5-11(15(20)21)7-12(6-10)18(22)23/h5-8H,3-4H2,1-2H3,(H,20,21)
InChIKeyIQZYYQYWLXCBBK-UHFFFAOYSA-N
XLogP2.37
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.37
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

2-(ethylamino)-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 84590724
N-methyl-2-(methylamino)-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 120705402
2-amino-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-phenylacetamide
CID 86784441
2-amino-3-methoxy-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 120993447
3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid
CID 113326109
N-methyl-5-nitro-N-propylpyridine-3-carboxamide
CID 21405431
N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
CID 113227352
N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 75389321
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate
CID 27447823
N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
CID 161304208
4-[[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023607

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid (CID 120551144) is 3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid is Cc1cnc(CCN(C)C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid?
The InChIKey is IQZYYQYWLXCBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-9-8-16-13(24-9)3-4-17(2)14(19)10-5-11(15(20)21)7-12(6-10)18(22)23/h5-8H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid?
3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid has a molecular weight of 349.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 120551144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).