4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid

C20H12F2N2O4S2 — CID 53380111

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3sc4ccccc4[n+]3[O-])c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F2N2O4S2/c1-9-6-7-10(16(22)15(9)21)11-8-29-18(14(11)20(26)27)23-17(25)19-24(28)12-4-2-3-5-13(12)30-19/h2-8H,1H3,(H,23,25)(H,26,27)
InChIKeyCAKNBUPGCCFONB-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.80
Rot. Bonds4

About 4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 53380111) has the molecular formula C20H12F2N2O4S2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID53380111
Molecular FormulaC20H12F2N2O4S2
Molecular Weight446.46 g/mol
Exact Mass446.02
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3sc4ccccc4[n+]3[O-])c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F2N2O4S2/c1-9-6-7-10(16(22)15(9)21)11-8-29-18(14(11)20(26)27)23-17(25)19-24(28)12-4-2-3-5-13(12)30-19/h2-8H,1H3,(H,23,25)(H,26,27)
InChIKeyCAKNBUPGCCFONB-UHFFFAOYSA-N
XLogP4.80
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 53380111) is 4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3sc4ccccc4[n+]3[O-])c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is CAKNBUPGCCFONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O4S2/c1-9-6-7-10(16(22)15(9)21)11-8-29-18(14(11)20(26)27)23-17(25)19-24(28)12-4-2-3-5-13(12)30-19/h2-8H,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53380111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).