(Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide

C15H16ClN3O7S2-2 — CID 131710962

IUPAC(Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide
SMILESC/N=C1\SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C11H14ClN3O3S2.C4H4O4/c1-14-10-15(2)11(16,6-19-10)7-3-4-8(12)9(5-7)20(13,17)18;5-3(6)1-2-4(7)8/h3-5,16H,6H2,1-2H3,(H2,13,17,18);1-2H,(H,5,6)(H,7,8)/p-2/b14-10-;2-1-
InChIKeyJTEWILUJRNHIBL-DSHZJHIISA-L
MW449.89 g/mol
LogP-2.16
Rot. Bonds4

About (Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide

(Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide (PubChem CID 131710962) has the molecular formula C15H16ClN3O7S2-2 and a molecular weight of 449.89 g/mol. Its IUPAC name is (Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name(Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide
PubChem CID131710962
Molecular FormulaC15H16ClN3O7S2-2
Molecular Weight449.89 g/mol
Exact Mass449.01
IUPAC Name(Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide
SMILESC/N=C1\SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C11H14ClN3O3S2.C4H4O4/c1-14-10-15(2)11(16,6-19-10)7-3-4-8(12)9(5-7)20(13,17)18;5-3(6)1-2-4(7)8/h3-5,16H,6H2,1-2H3,(H2,13,17,18);1-2H,(H,5,6)(H,7,8)/p-2/b14-10-;2-1-
InChIKeyJTEWILUJRNHIBL-DSHZJHIISA-L
XLogP-2.16
TPSA176.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide?
The IUPAC name of (Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide (CID 131710962) is (Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide.
What is the SMILES notation for (Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide?
The canonical SMILES for (Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide is C/N=C1\SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide?
The InChIKey is JTEWILUJRNHIBL-DSHZJHIISA-L. The full InChI is InChI=1S/C11H14ClN3O3S2.C4H4O4/c1-14-10-15(2)11(16,6-19-10)7-3-4-8(12)9(5-7)20(13,17)18;5-3(6)1-2-4(7)8/h3-5,16H,6H2,1-2H3,(H2,13,17,18);1-2H,(H,5,6)(H,7,8)/p-2/b14-10-;2-1-.
What are the key properties of (Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide?
(Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide has a molecular weight of 449.89 g/mol, XLogP of -2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 131710962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).