2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid

C12H11N3O4S2 — CID 104825217

IUPAC2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESCc1nc(N)sc1SCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H11N3O4S2/c1-6-11(21-12(13)14-6)20-5-7-3-2-4-8(15(18)19)9(7)10(16)17/h2-4H,5H2,1H3,(H2,13,14)(H,16,17)
InChIKeyQHSYTQXAHYEMMF-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.93
Rot. Bonds5

About 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid

2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid (PubChem CID 104825217) has the molecular formula C12H11N3O4S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
PubChem CID104825217
Molecular FormulaC12H11N3O4S2
Molecular Weight325.37 g/mol
Exact Mass325.02
IUPAC Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESCc1nc(N)sc1SCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H11N3O4S2/c1-6-11(21-12(13)14-6)20-5-7-3-2-4-8(15(18)19)9(7)10(16)17/h2-4H,5H2,1H3,(H2,13,14)(H,16,17)
InChIKeyQHSYTQXAHYEMMF-UHFFFAOYSA-N
XLogP2.93
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825186
4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
CID 24700555
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]benzohydrazide
CID 63582368
5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 60791058
2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825201
2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107347812
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249
2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
CID 113457428
5-[(2-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 43250689
2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
CID 103243333
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 107746095

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid (CID 104825217) is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid is Cc1nc(N)sc1SCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The InChIKey is QHSYTQXAHYEMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S2/c1-6-11(21-12(13)14-6)20-5-7-3-2-4-8(15(18)19)9(7)10(16)17/h2-4H,5H2,1H3,(H2,13,14)(H,16,17).
What are the key properties of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid?
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid has a molecular weight of 325.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).