(3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide

C27H20F3N3O3S2 — CID 162524902

IUPAC(3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide
SMILESCN(Cc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)/C(=C\c1nccs1)C(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C27H20F3N3O3S2/c1-32(16-18-4-7-20(29)12-24(18)30)38(35,36)21-8-9-25-22(13-21)23(14-26-31-10-11-37-26)27(34)33(25)15-17-2-5-19(28)6-3-17/h2-14H,15-16H2,1H3/b23-14+
InChIKeyQXNHCTUSSYHINW-OEAKJJBVSA-N
MW555.60 g/mol
LogP5.47
Rot. Bonds7

About (3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide

(3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide (PubChem CID 162524902) has the molecular formula C27H20F3N3O3S2 and a molecular weight of 555.60 g/mol. Its IUPAC name is (3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide.

Molecular Properties

Compound Name(3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide
PubChem CID162524902
Molecular FormulaC27H20F3N3O3S2
Molecular Weight555.60 g/mol
Exact Mass555.09
IUPAC Name(3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide
SMILESCN(Cc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)/C(=C\c1nccs1)C(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C27H20F3N3O3S2/c1-32(16-18-4-7-20(29)12-24(18)30)38(35,36)21-8-9-25-22(13-21)23(14-26-31-10-11-37-26)27(34)33(25)15-17-2-5-19(28)6-3-17/h2-14H,15-16H2,1H3/b23-14+
InChIKeyQXNHCTUSSYHINW-OEAKJJBVSA-N
XLogP5.47
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide?
The IUPAC name of (3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide (CID 162524902) is (3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide.
What is the SMILES notation for (3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide?
The canonical SMILES for (3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide is CN(Cc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)/C(=C\c1nccs1)C(=O)N2Cc1ccc(F)cc1.
What is the InChIKey of (3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide?
The InChIKey is QXNHCTUSSYHINW-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H20F3N3O3S2/c1-32(16-18-4-7-20(29)12-24(18)30)38(35,36)21-8-9-25-22(13-21)23(14-26-31-10-11-37-26)27(34)33(25)15-17-2-5-19(28)6-3-17/h2-14H,15-16H2,1H3/b23-14+.
What are the key properties of (3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide?
(3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide has a molecular weight of 555.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfonamide is sourced from PubChem (CID 162524902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).