(3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide

C24H15Cl2N3O6S2 — CID 18721869

IUPAC(3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide
SMILESO=C1NC(=O)/C(=C2\C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4ccccc4O)cc32)S1
InChIInChI=1S/C24H15Cl2N3O6S2/c25-15-7-5-12(9-16(15)26)11-29-18-8-6-13(37(34,35)28-17-3-1-2-4-19(17)30)10-14(18)20(23(29)32)21-22(31)27-24(33)36-21/h1-10,28,30H,11H2,(H,27,31,33)/b21-20+
InChIKeyFQGKKIMCOAYIEV-QZQOTICOSA-N
MW576.44 g/mol
LogP4.74
Rot. Bonds5

About (3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide

(3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide (PubChem CID 18721869) has the molecular formula C24H15Cl2N3O6S2 and a molecular weight of 576.44 g/mol. Its IUPAC name is (3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide.

Molecular Properties

Compound Name(3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide
PubChem CID18721869
Molecular FormulaC24H15Cl2N3O6S2
Molecular Weight576.44 g/mol
Exact Mass574.98
IUPAC Name(3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide
SMILESO=C1NC(=O)/C(=C2\C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4ccccc4O)cc32)S1
InChIInChI=1S/C24H15Cl2N3O6S2/c25-15-7-5-12(9-16(15)26)11-29-18-8-6-13(37(34,35)28-17-3-1-2-4-19(17)30)10-14(18)20(23(29)32)21-22(31)27-24(33)36-21/h1-10,28,30H,11H2,(H,27,31,33)/b21-20+
InChIKeyFQGKKIMCOAYIEV-QZQOTICOSA-N
XLogP4.74
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.44
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 (3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide?
The IUPAC name of (3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide (CID 18721869) is (3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide.
What is the SMILES notation for (3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide?
The canonical SMILES for (3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide is O=C1NC(=O)/C(=C2\C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4ccccc4O)cc32)S1.
What is the InChIKey of (3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide?
The InChIKey is FQGKKIMCOAYIEV-QZQOTICOSA-N. The full InChI is InChI=1S/C24H15Cl2N3O6S2/c25-15-7-5-12(9-16(15)26)11-29-18-8-6-13(37(34,35)28-17-3-1-2-4-19(17)30)10-14(18)20(23(29)32)21-22(31)27-24(33)36-21/h1-10,28,30H,11H2,(H,27,31,33)/b21-20+.
What are the key properties of (3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide?
(3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide has a molecular weight of 576.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-hydroxyphenyl)-2-oxoindole-5-sulfonamide is sourced from PubChem (CID 18721869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).