(3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide

C30H27N3O4S2 — CID 166915182

IUPAC(3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide
SMILESCN(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)/C(=C\c1nccs1)C(=O)N2CC1COC1
InChIInChI=1S/C30H27N3O4S2/c1-32(29(22-8-4-2-5-9-22)23-10-6-3-7-11-23)39(35,36)24-12-13-27-25(16-24)26(17-28-31-14-15-38-28)30(34)33(27)18-21-19-37-20-21/h2-17,21,29H,18-20H2,1H3/b26-17+
InChIKeyOBXVWCCEEBXRLG-YZSQISJMSA-N
MW557.70 g/mol
LogP5.09
Rot. Bonds8

About (3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide

(3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide (PubChem CID 166915182) has the molecular formula C30H27N3O4S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is (3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide.

Molecular Properties

Compound Name(3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide
PubChem CID166915182
Molecular FormulaC30H27N3O4S2
Molecular Weight557.70 g/mol
Exact Mass557.14
IUPAC Name(3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide
SMILESCN(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)/C(=C\c1nccs1)C(=O)N2CC1COC1
InChIInChI=1S/C30H27N3O4S2/c1-32(29(22-8-4-2-5-9-22)23-10-6-3-7-11-23)39(35,36)24-12-13-27-25(16-24)26(17-28-31-14-15-38-28)30(34)33(27)18-21-19-37-20-21/h2-17,21,29H,18-20H2,1H3/b26-17+
InChIKeyOBXVWCCEEBXRLG-YZSQISJMSA-N
XLogP5.09
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide?
The IUPAC name of (3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide (CID 166915182) is (3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide.
What is the SMILES notation for (3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide?
The canonical SMILES for (3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide is CN(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)/C(=C\c1nccs1)C(=O)N2CC1COC1.
What is the InChIKey of (3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide?
The InChIKey is OBXVWCCEEBXRLG-YZSQISJMSA-N. The full InChI is InChI=1S/C30H27N3O4S2/c1-32(29(22-8-4-2-5-9-22)23-10-6-3-7-11-23)39(35,36)24-12-13-27-25(16-24)26(17-28-31-14-15-38-28)30(34)33(27)18-21-19-37-20-21/h2-17,21,29H,18-20H2,1H3/b26-17+.
What are the key properties of (3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide?
(3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide has a molecular weight of 557.70 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-benzhydryl-N-methyl-1-(oxetan-3-ylmethyl)-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide is sourced from PubChem (CID 166915182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).