[4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate

C12H12N3O3S2- — CID 174836879

IUPAC[4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate
SMILESCc1nsc(N)c1C(=O)Nc1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C12H13N3O3S2/c1-7-10(11(13)19-15-7)12(16)14-9-4-2-8(3-5-9)6-20(17)18/h2-5H,6,13H2,1H3,(H,14,16)(H,17,18)/p-1
InChIKeyVRUPUCXOFBLUER-UHFFFAOYSA-M
MW310.38 g/mol
LogP1.67
Rot. Bonds4

About [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate

[4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate (PubChem CID 174836879) has the molecular formula C12H12N3O3S2- and a molecular weight of 310.38 g/mol. Its IUPAC name is [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate
PubChem CID174836879
Molecular FormulaC12H12N3O3S2-
Molecular Weight310.38 g/mol
Exact Mass310.03
IUPAC Name[4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate
SMILESCc1nsc(N)c1C(=O)Nc1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C12H13N3O3S2/c1-7-10(11(13)19-15-7)12(16)14-9-4-2-8(3-5-9)6-20(17)18/h2-5H,6,13H2,1H3,(H,14,16)(H,17,18)/p-1
InChIKeyVRUPUCXOFBLUER-UHFFFAOYSA-M
XLogP1.67
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 90317472
tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate
CID 118278747
N-[(Z)-1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylideneamino]-4-ethylbenzamide
CID 9395248
(4-chlorophenyl)methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 78915343
(3S)-3-[[5-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 118278693
3-methyl-5-(methylamino)-N-(4-propan-2-ylphenyl)-1,2-thiazole-4-carboxamide
CID 25391715
3-methyl-5-(methylamino)-N-(4-methylsulfanylphenyl)-1,2-thiazole-4-carboxamide
CID 35893942
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 8646640
3-methyl-N-(4-methylsulfanylphenyl)-5-(propanoylamino)-1,2-thiazole-4-carboxamide
CID 3074058
3,5-dimethyl-N-[4-(sulfamoylmethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 61259959
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742269
ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573

Frequently Asked Questions

What is the IUPAC name of [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate?
The IUPAC name of [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate (CID 174836879) is [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate.
What is the SMILES notation for [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate?
The canonical SMILES for [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate is Cc1nsc(N)c1C(=O)Nc1ccc(CS(=O)[O-])cc1.
What is the InChIKey of [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate?
The InChIKey is VRUPUCXOFBLUER-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O3S2/c1-7-10(11(13)19-15-7)12(16)14-9-4-2-8(3-5-9)6-20(17)18/h2-5H,6,13H2,1H3,(H,14,16)(H,17,18)/p-1.
What are the key properties of [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate?
[4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate has a molecular weight of 310.38 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]phenyl]methanesulfinate is sourced from PubChem (CID 174836879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).