(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C20H12ClF3N4O3S — CID 177165920

IUPAC(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2nc(CCc3ccccc3C(F)(F)F)nn12
InChIInChI=1S/C20H12ClF3N4O3S/c21-14-7-5-11(9-15(14)28(30)31)10-16-18(29)27-19(32-16)25-17(26-27)8-6-12-3-1-2-4-13(12)20(22,23)24/h1-5,7,9-10H,6,8H2/b16-10-
InChIKeyOCIYRHKPWJCDLC-YBEGLDIGSA-N
MW480.86 g/mol
LogP4.06
Rot. Bonds5

About (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 177165920) has the molecular formula C20H12ClF3N4O3S and a molecular weight of 480.86 g/mol. Its IUPAC name is (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID177165920
Molecular FormulaC20H12ClF3N4O3S
Molecular Weight480.86 g/mol
Exact Mass480.03
IUPAC Name(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2nc(CCc3ccccc3C(F)(F)F)nn12
InChIInChI=1S/C20H12ClF3N4O3S/c21-14-7-5-11(9-15(14)28(30)31)10-16-18(29)27-19(32-16)25-17(26-27)8-6-12-3-1-2-4-13(12)20(22,23)24/h1-5,7,9-10H,6,8H2/b16-10-
InChIKeyOCIYRHKPWJCDLC-YBEGLDIGSA-N
XLogP4.06
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.86
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166055
(5Z)-5-[(4-nitrophenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177165951
(5Z)-5-[(4-fluorophenyl)methylidene]-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256244
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852868
(5Z)-2-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177165983
(5Z)-5-(anthracen-9-ylmethylidene)-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256284
5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one
CID 165403766
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 2700331
(5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852940
methyl (2Z,5R)-2-[(4-chloro-3-nitrophenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044021
(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6512019
(5Z)-2-benzyl-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852896

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 177165920) is (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2nc(CCc3ccccc3C(F)(F)F)nn12.
What is the InChIKey of (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is OCIYRHKPWJCDLC-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H12ClF3N4O3S/c21-14-7-5-11(9-15(14)28(30)31)10-16-18(29)27-19(32-16)25-17(26-27)8-6-12-3-1-2-4-13(12)20(22,23)24/h1-5,7,9-10H,6,8H2/b16-10-.
What are the key properties of (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 480.86 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 177165920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).