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

C25H21ClF3N3O3S — CID 58530437

IUPAC(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C[C@@H]1CCCOC1
InChIInChI=1S/C25H21ClF3N3O3S/c26-19-5-4-17(20(10-19)25(27,28)29)13-32-21-6-3-15(8-18(21)11-30-32)9-22-23(33)31(24(34)36-22)12-16-2-1-7-35-14-16/h3-6,8-11,16H,1-2,7,12-14H2/b22-9-/t16-/m0/s1
InChIKeyKNVPCGMTPMPKEB-RDPJMFKYSA-N
MW535.98 g/mol
LogP6.22
Rot. Bonds5

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58530437) has the molecular formula C25H21ClF3N3O3S and a molecular weight of 535.98 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID58530437
Molecular FormulaC25H21ClF3N3O3S
Molecular Weight535.98 g/mol
Exact Mass535.09
IUPAC Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C[C@@H]1CCCOC1
InChIInChI=1S/C25H21ClF3N3O3S/c26-19-5-4-17(20(10-19)25(27,28)29)13-32-21-6-3-15(8-18(21)11-30-32)9-22-23(33)31(24(34)36-22)12-16-2-1-7-35-14-16/h3-6,8-11,16H,1-2,7,12-14H2/b22-9-/t16-/m0/s1
InChIKeyKNVPCGMTPMPKEB-RDPJMFKYSA-N
XLogP6.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 56.22
H-Bond Donors ≤ 50
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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 58530437) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-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-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C[C@@H]1CCCOC1.
What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KNVPCGMTPMPKEB-RDPJMFKYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3S/c26-19-5-4-17(20(10-19)25(27,28)29)13-32-21-6-3-15(8-18(21)11-30-32)9-22-23(33)31(24(34)36-22)12-16-2-1-7-35-14-16/h3-6,8-11,16H,1-2,7,12-14H2/b22-9-/t16-/m0/s1.
What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 535.98 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-[[(3S)-oxan-3-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).