1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C31H26F3N7OS2 — CID 172950541

IUPAC1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESCc1ccc2c(c1)N1C(=CC2C)CSC1=NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1C
InChIInChI=1S/C31H26F3N7OS2/c1-18-4-11-26-20(3)14-24-16-44-30(41(24)27(26)12-18)37-29(43)38-36-15-22-6-5-21(13-19(22)2)28-35-17-40(39-28)23-7-9-25(10-8-23)42-31(32,33)34/h4-15,17,20H,16H2,1-3H3,(H,38,43)/b36-15+,37-30?
InChIKeyQWQCGNIBKHWQDH-RDHSNDEXSA-N
MW633.73 g/mol
LogP7.27
Rot. Bonds5

About 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 172950541) has the molecular formula C31H26F3N7OS2 and a molecular weight of 633.73 g/mol. Its IUPAC name is 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
PubChem CID172950541
Molecular FormulaC31H26F3N7OS2
Molecular Weight633.73 g/mol
Exact Mass633.16
IUPAC Name1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESCc1ccc2c(c1)N1C(=CC2C)CSC1=NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1C
InChIInChI=1S/C31H26F3N7OS2/c1-18-4-11-26-20(3)14-24-16-44-30(41(24)27(26)12-18)37-29(43)38-36-15-22-6-5-21(13-19(22)2)28-35-17-40(39-28)23-7-9-25(10-8-23)42-31(32,33)34/h4-15,17,20H,16H2,1-3H3,(H,38,43)/b36-15+,37-30?
InChIKeyQWQCGNIBKHWQDH-RDHSNDEXSA-N
XLogP7.27
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[3-(2-ethenyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 172944673
(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
1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
CID 172936639
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
(1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 134413554
(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
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 163844901
1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 172961621
methyl 5-[4-[(E)-[[(Z)-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)carbamoyl]hydrazinylidene]methyl]phenyl]-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazole-3-carboxylate
CID 134417629
(1Z)-1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 134413383
(1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 134413503

Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 172950541) is 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is Cc1ccc2c(c1)N1C(=CC2C)CSC1=NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1C.
What is the InChIKey of 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The InChIKey is QWQCGNIBKHWQDH-RDHSNDEXSA-N. The full InChI is InChI=1S/C31H26F3N7OS2/c1-18-4-11-26-20(3)14-24-16-44-30(41(24)27(26)12-18)37-29(43)38-36-15-22-6-5-21(13-19(22)2)28-35-17-40(39-28)23-7-9-25(10-8-23)42-31(32,33)34/h4-15,17,20H,16H2,1-3H3,(H,38,43)/b36-15+,37-30?.
What are the key properties of 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 633.73 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dimethyl-3,5-dihydro-[1,3]thiazolo[3,4-a]quinolin-1-ylidene)-3-[(E)-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 172950541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).