(5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H20ClN3O3S — CID 6526794

IUPAC(5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)ccc1OCC(C)C
InChIInChI=1S/C22H20ClN3O3S/c1-13(2)12-29-17-8-7-14(9-18(17)28-3)10-19-21(27)26-22(30-19)24-20(25-26)15-5-4-6-16(23)11-15/h4-11,13H,12H2,1-3H3/b19-10-
InChIKeyBPMRIAXVFHAGFF-GRSHGNNSSA-N
MW441.94 g/mol
LogP4.06
Rot. Bonds6

About (5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6526794) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is (5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6526794
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name(5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)ccc1OCC(C)C
InChIInChI=1S/C22H20ClN3O3S/c1-13(2)12-29-17-8-7-14(9-18(17)28-3)10-19-21(27)26-22(30-19)24-20(25-26)15-5-4-6-16(23)11-15/h4-11,13H,12H2,1-3H3/b19-10-
InChIKeyBPMRIAXVFHAGFF-GRSHGNNSSA-N
XLogP4.06
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3256533
(5E)-2-(3-chlorophenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142893
(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143579
(5Z)-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1235896
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3709887
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1333328
2-(3-chlorophenyl)-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3721538
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50853129
(5Z)-2-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852977
(5Z)-2-(4-bromophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060175
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4615685
5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3338343

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6526794) is (5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1cc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)ccc1OCC(C)C.
What is the InChIKey of (5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is BPMRIAXVFHAGFF-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-13(2)12-29-17-8-7-14(9-18(17)28-3)10-19-21(27)26-22(30-19)24-20(25-26)15-5-4-6-16(23)11-15/h4-11,13H,12H2,1-3H3/b19-10-.
What are the key properties of (5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 441.94 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6526794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).