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

C30H25F3N6O2S2 — CID 171925847

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

1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea (PubChem CID 171925847) has the molecular formula C30H25F3N6O2S2 and a molecular weight of 622.70 g/mol. Its IUPAC name is 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea.

Molecular Properties

• Compound Name: 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea
• PubChem CID: 171925847
• Molecular Formula: C30H25F3N6O2S2
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.14
• IUPAC Name: 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea
• SMILES: CC1C=C2CSC(=NC(=S)NOC(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)N2c2ccccc21
• InChI: InChI=1S/C30H25F3N6O2S2/c1-18-15-23-16-43-29(39(23)26-6-4-3-5-25(18)26)35-28(42)37-41-19(2)20-7-9-21(10-8-20)27-34-17-38(36-27)22-11-13-24(14-12-22)40-30(31,32)33/h3-15,17-19H,16H2,1-2H3,(H,37,42)
• InChIKey: GYPLPNUMQFLYAT-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 76.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	7.31
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-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea?

The IUPAC name of 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea (CID 171925847) is 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea.

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

The canonical SMILES for 1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea is CC1C=C2CSC(=NC(=S)NOC(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-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea?

The InChIKey is GYPLPNUMQFLYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2S2/c1-18-15-23-16-43-29(39(23)26-6-4-3-5-25(18)26)35-28(42)37-41-19(2)20-7-9-21(10-8-20)27-34-17-38(36-27)22-11-13-24(14-12-22)40-30(31,32)33/h3-15,17-19H,16H2,1-2H3,(H,37,42).

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

1-(5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea has a molecular weight of 622.70 g/mol, XLogP of 7.31, 6 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-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea is sourced from PubChem (CID 171925847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).