(1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea

C30H25F3N6O4S — CID 138721935

About (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea

(1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea (PubChem CID 138721935) has the molecular formula C30H25F3N6O4S and a molecular weight of 622.63 g/mol. Its IUPAC name is (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea.

Molecular Properties

• Compound Name: (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea
• PubChem CID: 138721935
• Molecular Formula: C30H25F3N6O4S
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.16
• IUPAC Name: (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea
• SMILES: COc1ccc2c(c1)N1C(=CC2C)CS/C1=N\C(=O)NOCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H25F3N6O4S/c1-18-13-22-16-44-29(39(22)26-14-24(41-2)11-12-25(18)26)35-28(40)37-42-15-19-3-5-20(6-4-19)27-34-17-38(36-27)21-7-9-23(10-8-21)43-30(31,32)33/h3-14,17-18H,15-16H2,1-2H3,(H,37,40)/b35-29-
• InChIKey: OPGYMNAOFNSIGX-MJPNWULPSA-N
• XLogP: 6.59
• TPSA: 103.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea?

The IUPAC name of (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea (CID 138721935) is (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea.

What is the SMILES notation for (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea?

The canonical SMILES for (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea is COc1ccc2c(c1)N1C(=CC2C)CS/C1=N\C(=O)NOCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea?

The InChIKey is OPGYMNAOFNSIGX-MJPNWULPSA-N. The full InChI is InChI=1S/C30H25F3N6O4S/c1-18-13-22-16-44-29(39(22)26-14-24(41-2)11-12-25(18)26)35-28(40)37-42-15-19-3-5-20(6-4-19)27-34-17-38(36-27)21-7-9-23(10-8-21)43-30(31,32)33/h3-14,17-18H,15-16H2,1-2H3,(H,37,40)/b35-29-.

What are the key properties of (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea?

(1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea has a molecular weight of 622.63 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-(8-methoxy-5-methyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]urea is sourced from PubChem (CID 138721935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).