1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C29H19F6N7O2S2 — CID 172944634

IUPAC1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESO=C1CSC(=NC(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1ccccc1/C=C/C(F)(F)F
InChIInChI=1S/C29H19F6N7O2S2/c30-28(31,32)14-13-19-3-1-2-4-23(19)42-24(43)16-46-27(42)38-26(45)39-37-15-18-5-7-20(8-6-18)25-36-17-41(40-25)21-9-11-22(12-10-21)44-29(33,34)35/h1-15,17H,16H2,(H,39,45)/b14-13+,37-15+,38-27?
InChIKeyXPISODPHGLCQKV-OSDDQNLRSA-N
MW675.64 g/mol
LogP6.75
Rot. Bonds7

About 1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 172944634) has the molecular formula C29H19F6N7O2S2 and a molecular weight of 675.64 g/mol. Its IUPAC name is 1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
PubChem CID172944634
Molecular FormulaC29H19F6N7O2S2
Molecular Weight675.64 g/mol
Exact Mass675.09
IUPAC Name1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESO=C1CSC(=NC(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1ccccc1/C=C/C(F)(F)F
InChIInChI=1S/C29H19F6N7O2S2/c30-28(31,32)14-13-19-3-1-2-4-23(19)42-24(43)16-46-27(42)38-26(45)39-37-15-18-5-7-20(8-6-18)25-36-17-41(40-25)21-9-11-22(12-10-21)44-29(33,34)35/h1-15,17H,16H2,(H,39,45)/b14-13+,37-15+,38-27?
InChIKeyXPISODPHGLCQKV-OSDDQNLRSA-N
XLogP6.75
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.64
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 172961617
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-[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
1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 172936506
(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
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
(1Z)-1-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
CID 134413347
(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
(1Z)-1-[3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
CID 134413486
1-[3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
CID 172944672
(1Z)-1-[3-(2-acetyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
CID 134413549
(1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylideneamino]thiourea
CID 134413425

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 172944634) is 1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is O=C1CSC(=NC(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1ccccc1/C=C/C(F)(F)F.
What is the InChIKey of 1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The InChIKey is XPISODPHGLCQKV-OSDDQNLRSA-N. The full InChI is InChI=1S/C29H19F6N7O2S2/c30-28(31,32)14-13-19-3-1-2-4-23(19)42-24(43)16-46-27(42)38-26(45)39-37-15-18-5-7-20(8-6-18)25-36-17-41(40-25)21-9-11-22(12-10-21)44-29(33,34)35/h1-15,17H,16H2,(H,39,45)/b14-13+,37-15+,38-27?.
What are the key properties of 1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 675.64 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 172944634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).