5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid

C11H7N3O4S2 — CID 175456471

IUPAC5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(N(c2scnc2C(=O)O)S(=O)O)cc1
InChIInChI=1S/C11H7N3O4S2/c12-5-7-1-3-8(4-2-7)14(20(17)18)10-9(11(15)16)13-6-19-10/h1-4,6H,(H,15,16)(H,17,18)
InChIKeyWPICOKVPTWZEQZ-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.99
Rot. Bonds4

About 5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid

5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 175456471) has the molecular formula C11H7N3O4S2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID175456471
Molecular FormulaC11H7N3O4S2
Molecular Weight309.33 g/mol
Exact Mass308.99
IUPAC Name5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(N(c2scnc2C(=O)O)S(=O)O)cc1
InChIInChI=1S/C11H7N3O4S2/c12-5-7-1-3-8(4-2-7)14(20(17)18)10-9(11(15)16)13-6-19-10/h1-4,6H,(H,15,16)(H,17,18)
InChIKeyWPICOKVPTWZEQZ-UHFFFAOYSA-N
XLogP1.99
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
CID 168950758
5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
CID 175456506
5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 114003637
5-[(2-chloro-4-cyanophenyl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 107807132
4-[amino(fluoro)amino]benzonitrile;oxalic acid
CID 175316282
4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole
CID 175456434
[[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate
CID 174914854
2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80568771
5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole
CID 137422182
5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid
CID 137422233
N-(4-cyanophenyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 113290784
5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 176865150

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid (CID 175456471) is 5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid is N#Cc1ccc(N(c2scnc2C(=O)O)S(=O)O)cc1.
What is the InChIKey of 5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is WPICOKVPTWZEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O4S2/c12-5-7-1-3-8(4-2-7)14(20(17)18)10-9(11(15)16)13-6-19-10/h1-4,6H,(H,15,16)(H,17,18).
What are the key properties of 5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175456471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).