(5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C30H29N3O4S — CID 34313361

IUPAC(5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)c(OCC)c4)c(=O)n3n2)cc1
InChIInChI=1S/C30H29N3O4S/c1-3-5-17-36-24-14-12-23(13-15-24)28-31-30-33(32-28)29(34)27(38-30)19-22-11-16-25(26(18-22)35-4-2)37-20-21-9-7-6-8-10-21/h6-16,18-19H,3-5,17,20H2,1-2H3/b27-19-
InChIKeyHKKJAHQVSSJNCY-DIBXZPPDSA-N
MW527.65 g/mol
LogP5.52
Rot. Bonds11

About (5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 34313361) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is (5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID34313361
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name(5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)c(OCC)c4)c(=O)n3n2)cc1
InChIInChI=1S/C30H29N3O4S/c1-3-5-17-36-24-14-12-23(13-15-24)28-31-30-33(32-28)29(34)27(38-30)19-22-11-16-25(26(18-22)35-4-2)37-20-21-9-7-6-8-10-21/h6-16,18-19H,3-5,17,20H2,1-2H3/b27-19-
InChIKeyHKKJAHQVSSJNCY-DIBXZPPDSA-N
XLogP5.52
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 34313361) is (5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)c(OCC)c4)c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is HKKJAHQVSSJNCY-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-3-5-17-36-24-14-12-23(13-15-24)28-31-30-33(32-28)29(34)27(38-30)19-22-11-16-25(26(18-22)35-4-2)37-20-21-9-7-6-8-10-21/h6-16,18-19H,3-5,17,20H2,1-2H3/b27-19-.
What are the key properties of (5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 527.65 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 34313361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).