4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile

C24H20F3N5O3S — CID 67346733

About 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile

4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 67346733) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 67346733
• Molecular Formula: C24H20F3N5O3S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.12
• IUPAC Name: 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(Cn2ncc3cc(/C=C4/SC(N(CCO)CCO)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H20F3N5O3S/c25-24(26,27)19-10-16(12-28)1-3-17(19)14-32-20-4-2-15(9-18(20)13-29-32)11-21-22(35)30-23(36-21)31(5-7-33)6-8-34/h1-4,9-11,13,33-34H,5-8,14H2/b21-11+
• InChIKey: STSFWJZOUXTWFI-SRZZPIQSSA-N
• XLogP: 3.23
• TPSA: 114.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile (CID 67346733) is 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Cn2ncc3cc(/C=C4/SC(N(CCO)CCO)=NC4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

The InChIKey is STSFWJZOUXTWFI-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c25-24(26,27)19-10-16(12-28)1-3-17(19)14-32-20-4-2-15(9-18(20)13-29-32)11-21-22(35)30-23(36-21)31(5-7-33)6-8-34/h1-4,9-11,13,33-34H,5-8,14H2/b21-11+.

What are the key properties of 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 515.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67346733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).