1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C29H22F3N7OS2 — CID 172950537

About 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 172950537) has the molecular formula C29H22F3N7OS2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 172950537
• Molecular Formula: C29H22F3N7OS2
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.13
• IUPAC Name: 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: CC1C=C2CSC(=NC(=S)N/N=C/c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)N2c2ccccc21
• InChI: InChI=1S/C29H22F3N7OS2/c1-18-14-22-16-42-28(39(22)25-5-3-2-4-24(18)25)35-27(41)36-34-15-19-6-8-20(9-7-19)26-33-17-38(37-26)21-10-12-23(13-11-21)40-29(30,31)32/h2-15,17-18H,16H2,1H3,(H,36,41)/b34-15+,35-28?
• InChIKey: ZYNGDKKLRJTVCF-CFEKJNOVSA-N
• XLogP: 6.65
• TPSA: 79.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The IUPAC name of 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 172950537) is 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

What is the SMILES notation for 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The canonical SMILES for 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is CC1C=C2CSC(=NC(=S)N/N=C/c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)N2c2ccccc21.

What is the InChIKey of 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The InChIKey is ZYNGDKKLRJTVCF-CFEKJNOVSA-N. The full InChI is InChI=1S/C29H22F3N7OS2/c1-18-14-22-16-42-28(39(22)25-5-3-2-4-24(18)25)35-27(41)36-34-15-19-6-8-20(9-7-19)26-33-17-38(37-26)21-10-12-23(13-11-21)40-29(30,31)32/h2-15,17-18H,16H2,1H3,(H,36,41)/b34-15+,35-28?.

What are the key properties of 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 605.67 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 172950537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).