5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate

C20H17N2O4S2- — CID 8826589

IUPAC5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate
SMILESC/C(=N/Nc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(C(=O)[O-])s1
InChIInChI=1S/C20H18N2O4S2/c1-13-3-7-16(8-4-13)28(25,26)17-9-5-15(6-10-17)22-21-14(2)18-11-12-19(27-18)20(23)24/h3-12,22H,1-2H3,(H,23,24)/p-1/b21-14-
InChIKeyFDSVFSBTUIGKAD-STZFKDTASA-M
MW413.50 g/mol
LogP3.09
Rot. Bonds6

About 5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate

5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate (PubChem CID 8826589) has the molecular formula C20H17N2O4S2- and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate
PubChem CID8826589
Molecular FormulaC20H17N2O4S2-
Molecular Weight413.50 g/mol
Exact Mass413.06
IUPAC Name5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate
SMILESC/C(=N/Nc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(C(=O)[O-])s1
InChIInChI=1S/C20H18N2O4S2/c1-13-3-7-16(8-4-13)28(25,26)17-9-5-15(6-10-17)22-21-14(2)18-11-12-19(27-18)20(23)24/h3-12,22H,1-2H3,(H,23,24)/p-1/b21-14-
InChIKeyFDSVFSBTUIGKAD-STZFKDTASA-M
XLogP3.09
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-N-(4-chloroanilino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8825843
N-(4-methylphenyl)-5-(4-methylphenyl)sulfonylthiophene-2-carboxamide
CID 53124608
4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol
CID 135749534
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
2-(4-methylanilino)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide
CID 9143872
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
4-[(2Z)-2-[1-[4-(propylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
CID 9012893
5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8825838
5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate
CID 8872528
(1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one
CID 15047431
4-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]benzenesulfonate
CID 3424835

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate?
The IUPAC name of 5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate (CID 8826589) is 5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate.
What is the SMILES notation for 5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate?
The canonical SMILES for 5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate is C/C(=N/Nc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(C(=O)[O-])s1.
What is the InChIKey of 5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate?
The InChIKey is FDSVFSBTUIGKAD-STZFKDTASA-M. The full InChI is InChI=1S/C20H18N2O4S2/c1-13-3-7-16(8-4-13)28(25,26)17-9-5-15(6-10-17)22-21-14(2)18-11-12-19(27-18)20(23)24/h3-12,22H,1-2H3,(H,23,24)/p-1/b21-14-.
What are the key properties of 5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate?
5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate is sourced from PubChem (CID 8826589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).