(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide

C25H14Cl2F3N3O5S2 — CID 59884412

IUPAC(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide
SMILESO=C1NC(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc32)S1
InChIInChI=1S/C25H14Cl2F3N3O5S2/c26-17-6-4-12(8-18(17)27)11-33-19-7-5-15(10-16(19)20(23(33)35)21-22(34)31-24(36)39-21)40(37,38)32-14-3-1-2-13(9-14)25(28,29)30/h1-10,32H,11H2,(H,31,34,36)/b21-20-
InChIKeyJIAXIXFQCYIQDK-MRCUWXFGSA-N
MW628.44 g/mol
LogP6.05
Rot. Bonds5

About (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide

(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide (PubChem CID 59884412) has the molecular formula C25H14Cl2F3N3O5S2 and a molecular weight of 628.44 g/mol. Its IUPAC name is (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide.

Molecular Properties

Compound Name(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide
PubChem CID59884412
Molecular FormulaC25H14Cl2F3N3O5S2
Molecular Weight628.44 g/mol
Exact Mass626.97
IUPAC Name(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide
SMILESO=C1NC(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc32)S1
InChIInChI=1S/C25H14Cl2F3N3O5S2/c26-17-6-4-12(8-18(17)27)11-33-19-7-5-15(10-16(19)20(23(33)35)21-22(34)31-24(36)39-21)40(37,38)32-14-3-1-2-13(9-14)25(28,29)30/h1-10,32H,11H2,(H,31,34,36)/b21-20-
InChIKeyJIAXIXFQCYIQDK-MRCUWXFGSA-N
XLogP6.05
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.44
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide?
The IUPAC name of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide (CID 59884412) is (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide.
What is the SMILES notation for (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide?
The canonical SMILES for (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide is O=C1NC(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc32)S1.
What is the InChIKey of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide?
The InChIKey is JIAXIXFQCYIQDK-MRCUWXFGSA-N. The full InChI is InChI=1S/C25H14Cl2F3N3O5S2/c26-17-6-4-12(8-18(17)27)11-33-19-7-5-15(10-16(19)20(23(33)35)21-22(34)31-24(36)39-21)40(37,38)32-14-3-1-2-13(9-14)25(28,29)30/h1-10,32H,11H2,(H,31,34,36)/b21-20-.
What are the key properties of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide?
(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide has a molecular weight of 628.44 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide is sourced from PubChem (CID 59884412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).