(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H22BrN3O5S — CID 177165975

IUPAC(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(Br)c(/C=c2\sc3nc(CCc4cc(OC)c(OC)c(OC)c4)nn3c2=O)c1
InChIInChI=1S/C23H22BrN3O5S/c1-29-15-6-7-16(24)14(11-15)12-19-22(28)27-23(33-19)25-20(26-27)8-5-13-9-17(30-2)21(32-4)18(10-13)31-3/h6-7,9-12H,5,8H2,1-4H3/b19-12-
InChIKeyMEFQIDRKOUKVAF-UNOMPAQXSA-N
MW532.42 g/mol
LogP3.28
Rot. Bonds8

About (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 177165975) has the molecular formula C23H22BrN3O5S and a molecular weight of 532.42 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID177165975
Molecular FormulaC23H22BrN3O5S
Molecular Weight532.42 g/mol
Exact Mass531.05
IUPAC Name(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(Br)c(/C=c2\sc3nc(CCc4cc(OC)c(OC)c(OC)c4)nn3c2=O)c1
InChIInChI=1S/C23H22BrN3O5S/c1-29-15-6-7-16(24)14(11-15)12-19-22(28)27-23(33-19)25-20(26-27)8-5-13-9-17(30-2)21(32-4)18(10-13)31-3/h6-7,9-12H,5,8H2,1-4H3/b19-12-
InChIKeyMEFQIDRKOUKVAF-UNOMPAQXSA-N
XLogP3.28
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

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Related Compounds

(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-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166027
(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166022
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256253
2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3760566
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5207569
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3730175
2-(4-butoxyphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3868529
2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1192084
(5Z)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6047432
(5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166012
2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(2,3-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166041

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 177165975) is (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(Br)c(/C=c2\sc3nc(CCc4cc(OC)c(OC)c(OC)c4)nn3c2=O)c1.
What is the InChIKey of (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is MEFQIDRKOUKVAF-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H22BrN3O5S/c1-29-15-6-7-16(24)14(11-15)12-19-22(28)27-23(33-19)25-20(26-27)8-5-13-9-17(30-2)21(32-4)18(10-13)31-3/h6-7,9-12H,5,8H2,1-4H3/b19-12-.
What are the key properties of (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 532.42 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 177165975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).