3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid

C11H8ClN3O4S — CID 107191316

IUPAC3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCc1cncs1
InChIInChI=1S/C11H8ClN3O4S/c12-9-2-6(15(18)19)1-8(11(16)17)10(9)14-4-7-3-13-5-20-7/h1-3,5,14H,4H2,(H,16,17)
InChIKeyONWFQBIYDXIBHP-UHFFFAOYSA-N
MW313.72 g/mol
LogP3.02
Rot. Bonds5

About 3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid

3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid (PubChem CID 107191316) has the molecular formula C11H8ClN3O4S and a molecular weight of 313.72 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
PubChem CID107191316
Molecular FormulaC11H8ClN3O4S
Molecular Weight313.72 g/mol
Exact Mass312.99
IUPAC Name3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCc1cncs1
InChIInChI=1S/C11H8ClN3O4S/c12-9-2-6(15(18)19)1-8(11(16)17)10(9)14-4-7-3-13-5-20-7/h1-3,5,14H,4H2,(H,16,17)
InChIKeyONWFQBIYDXIBHP-UHFFFAOYSA-N
XLogP3.02
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 53.02
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

2,3-dichloro-5-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 107189531
3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373078
3-chloro-5-nitro-2-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419286
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 107191089
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-5-nitro-2-(2-pyrazol-1-ylethylamino)benzoic acid
CID 107190315
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
CID 107190460
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid?
The IUPAC name of 3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid (CID 107191316) is 3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid?
The canonical SMILES for 3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCc1cncs1.
What is the InChIKey of 3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid?
The InChIKey is ONWFQBIYDXIBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4S/c12-9-2-6(15(18)19)1-8(11(16)17)10(9)14-4-7-3-13-5-20-7/h1-3,5,14H,4H2,(H,16,17).
What are the key properties of 3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid?
3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid has a molecular weight of 313.72 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid is sourced from PubChem (CID 107191316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).