3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid

C15H15N3O5S — CID 119185008

IUPAC3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid
SMILESCCc1nc(C(C)NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C15H15N3O5S/c1-3-13-17-12(7-24-13)8(2)16-14(19)9-4-10(15(20)21)6-11(5-9)18(22)23/h4-8H,3H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyVVRUWMJGZHYZLG-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.80
Rot. Bonds6

About 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid

3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid (PubChem CID 119185008) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid
PubChem CID119185008
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid
SMILESCCc1nc(C(C)NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C15H15N3O5S/c1-3-13-17-12(7-24-13)8(2)16-14(19)9-4-10(15(20)21)6-11(5-9)18(22)23/h4-8H,3H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyVVRUWMJGZHYZLG-UHFFFAOYSA-N
XLogP2.80
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.80
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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Related Compounds

5-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119128262
3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid
CID 119185338
4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120689835
1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 71857749
3-amino-N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide;dihydrochloride
CID 119886493
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 126794943
N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 110832067
5-amino-N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylbenzamide;dihydrochloride
CID 120646852
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
2-cyclopentyl-N-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 95620387
N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 124886744

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid (CID 119185008) is 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid is CCc1nc(C(C)NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid?
The InChIKey is VVRUWMJGZHYZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-3-13-17-12(7-24-13)8(2)16-14(19)9-4-10(15(20)21)6-11(5-9)18(22)23/h4-8H,3H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid?
3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid has a molecular weight of 349.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119185008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).