(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide

C30H27Cl2N3O5S2 — CID 59884415

IUPAC(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide
SMILESCC(C)c1cccc(C(C)C)c1NS(=O)(=O)c1ccc2c(c1)/C(=C1/SC(=O)NC1=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H27Cl2N3O5S2/c1-15(2)19-6-5-7-20(16(3)4)26(19)34-42(39,40)18-9-11-24-21(13-18)25(27-28(36)33-30(38)41-27)29(37)35(24)14-17-8-10-22(31)23(32)12-17/h5-13,15-16,34H,14H2,1-4H3,(H,33,36,38)/b27-25-
InChIKeyUYLQWSBXCGFCQL-RFBIWTDZSA-N
MW644.60 g/mol
LogP7.28
Rot. Bonds7

About (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide

(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide (PubChem CID 59884415) has the molecular formula C30H27Cl2N3O5S2 and a molecular weight of 644.60 g/mol. Its IUPAC name is (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide.

Molecular Properties

Compound Name(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide
PubChem CID59884415
Molecular FormulaC30H27Cl2N3O5S2
Molecular Weight644.60 g/mol
Exact Mass643.08
IUPAC Name(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide
SMILESCC(C)c1cccc(C(C)C)c1NS(=O)(=O)c1ccc2c(c1)/C(=C1/SC(=O)NC1=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H27Cl2N3O5S2/c1-15(2)19-6-5-7-20(16(3)4)26(19)34-42(39,40)18-9-11-24-21(13-18)25(27-28(36)33-30(38)41-27)29(37)35(24)14-17-8-10-22(31)23(32)12-17/h5-13,15-16,34H,14H2,1-4H3,(H,33,36,38)/b27-25-
InChIKeyUYLQWSBXCGFCQL-RFBIWTDZSA-N
XLogP7.28
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.60
LogP ≤ 57.28
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)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide?
The IUPAC name of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide (CID 59884415) is (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide.
What is the SMILES notation for (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide?
The canonical SMILES for (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide is CC(C)c1cccc(C(C)C)c1NS(=O)(=O)c1ccc2c(c1)/C(=C1/SC(=O)NC1=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide?
The InChIKey is UYLQWSBXCGFCQL-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H27Cl2N3O5S2/c1-15(2)19-6-5-7-20(16(3)4)26(19)34-42(39,40)18-9-11-24-21(13-18)25(27-28(36)33-30(38)41-27)29(37)35(24)14-17-8-10-22(31)23(32)12-17/h5-13,15-16,34H,14H2,1-4H3,(H,33,36,38)/b27-25-.
What are the key properties of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide?
(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide has a molecular weight of 644.60 g/mol, XLogP of 7.28, 7 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)-N-[2,6-di(propan-2-yl)phenyl]-2-oxoindole-5-sulfonamide is sourced from PubChem (CID 59884415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).