(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione

C21H13ClF3N7O2S — CID 58530485

IUPAC(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1nn[nH]n1
InChIInChI=1S/C21H13ClF3N7O2S/c22-14-3-2-12(15(7-14)21(23,24)25)9-32-16-4-1-11(5-13(16)8-26-32)6-17-19(33)31(20(34)35-17)10-18-27-29-30-28-18/h1-8H,9-10H2,(H,27,28,29,30)/b17-6-
InChIKeyCVVQPJUXZSJHRQ-FMQZQXMHSA-N
MW519.90 g/mol
LogP4.51
Rot. Bonds5

About (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 58530485) has the molecular formula C21H13ClF3N7O2S and a molecular weight of 519.90 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID58530485
Molecular FormulaC21H13ClF3N7O2S
Molecular Weight519.90 g/mol
Exact Mass519.05
IUPAC Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1nn[nH]n1
InChIInChI=1S/C21H13ClF3N7O2S/c22-14-3-2-12(15(7-14)21(23,24)25)9-32-16-4-1-11(5-13(16)8-26-32)6-17-19(33)31(20(34)35-17)10-18-27-29-30-28-18/h1-8H,9-10H2,(H,27,28,29,30)/b17-6-
InChIKeyCVVQPJUXZSJHRQ-FMQZQXMHSA-N
XLogP4.51
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 58530485) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1nn[nH]n1.
What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is CVVQPJUXZSJHRQ-FMQZQXMHSA-N. The full InChI is InChI=1S/C21H13ClF3N7O2S/c22-14-3-2-12(15(7-14)21(23,24)25)9-32-16-4-1-11(5-13(16)8-26-32)6-17-19(33)31(20(34)35-17)10-18-27-29-30-28-18/h1-8H,9-10H2,(H,27,28,29,30)/b17-6-.
What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 519.90 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).