2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide

C21H15ClF3N5O5S2 — CID 58530416

IUPAC2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide
SMILESNS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H15ClF3N5O5S2/c22-14-3-2-12(15(7-14)21(23,24)25)9-30-16-4-1-11(5-13(16)8-27-30)6-17-19(32)29(20(33)36-17)10-18(31)28-37(26,34)35/h1-8H,9-10H2,(H,28,31)(H2,26,34,35)/b17-6-
InChIKeySELUGOLSBVLXAV-FMQZQXMHSA-N
MW573.96 g/mol
LogP3.11
Rot. Bonds6

About 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide

2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide (PubChem CID 58530416) has the molecular formula C21H15ClF3N5O5S2 and a molecular weight of 573.96 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide
PubChem CID58530416
Molecular FormulaC21H15ClF3N5O5S2
Molecular Weight573.96 g/mol
Exact Mass573.02
IUPAC Name2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide
SMILESNS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H15ClF3N5O5S2/c22-14-3-2-12(15(7-14)21(23,24)25)9-30-16-4-1-11(5-13(16)8-27-30)6-17-19(32)29(20(33)36-17)10-18(31)28-37(26,34)35/h1-8H,9-10H2,(H,28,31)(H2,26,34,35)/b17-6-
InChIKeySELUGOLSBVLXAV-FMQZQXMHSA-N
XLogP3.11
TPSA144.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.96
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide?
The IUPAC name of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide (CID 58530416) is 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide.
What is the SMILES notation for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide?
The canonical SMILES for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide is NS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide?
The InChIKey is SELUGOLSBVLXAV-FMQZQXMHSA-N. The full InChI is InChI=1S/C21H15ClF3N5O5S2/c22-14-3-2-12(15(7-14)21(23,24)25)9-30-16-4-1-11(5-13(16)8-27-30)6-17-19(32)29(20(33)36-17)10-18(31)28-37(26,34)35/h1-8H,9-10H2,(H,28,31)(H2,26,34,35)/b17-6-.
What are the key properties of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide?
2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide has a molecular weight of 573.96 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-sulfamoylacetamide is sourced from PubChem (CID 58530416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).