(1Z)-1-(5,8-dimethyl-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]urea

C31H27F3N6O3S — CID 138722168

About (1Z)-1-(5,8-dimethyl-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]urea

(1Z)-1-(5,8-dimethyl-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]urea (PubChem CID 138722168) has the molecular formula C31H27F3N6O3S and a molecular weight of 620.66 g/mol. Its IUPAC name is (1Z)-1-(5,8-dimethyl-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]urea.

Molecular Properties

• Compound Name: (1Z)-1-(5,8-dimethyl-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]urea
• PubChem CID: 138722168
• Molecular Formula: C31H27F3N6O3S
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.18
• IUPAC Name: (1Z)-1-(5,8-dimethyl-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]urea
• SMILES: Cc1ccc2c(c1)N1C(=CC2C)CS/C1=N\C(=O)NOC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H27F3N6O3S/c1-18-4-13-26-19(2)15-24-16-44-30(40(24)27(26)14-18)36-29(41)38-43-20(3)21-5-7-22(8-6-21)28-35-17-39(37-28)23-9-11-25(12-10-23)42-31(32,33)34/h4-15,17,19-20H,16H2,1-3H3,(H,38,41)/b36-30-
• InChIKey: KTYATCTZXIQCNB-BBTNWVSFSA-N
• XLogP: 7.45
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	7.45
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'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(5,8-dimethyl-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]urea?

The IUPAC name of (1Z)-1-(5,8-dimethyl-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]urea (CID 138722168) is (1Z)-1-(5,8-dimethyl-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]urea.

What is the SMILES notation for (1Z)-1-(5,8-dimethyl-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]urea?

The canonical SMILES for (1Z)-1-(5,8-dimethyl-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]urea is Cc1ccc2c(c1)N1C(=CC2C)CS/C1=N\C(=O)NOC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-(5,8-dimethyl-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]urea?

The InChIKey is KTYATCTZXIQCNB-BBTNWVSFSA-N. The full InChI is InChI=1S/C31H27F3N6O3S/c1-18-4-13-26-19(2)15-24-16-44-30(40(24)27(26)14-18)36-29(41)38-43-20(3)21-5-7-22(8-6-21)28-35-17-39(37-28)23-9-11-25(12-10-23)42-31(32,33)34/h4-15,17,19-20H,16H2,1-3H3,(H,38,41)/b36-30-.

What are the key properties of (1Z)-1-(5,8-dimethyl-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]urea?

(1Z)-1-(5,8-dimethyl-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]urea has a molecular weight of 620.66 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-(5,8-dimethyl-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]urea is sourced from PubChem (CID 138722168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).