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

C25H27N3O2S — CID 2277033

IUPAC(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)COc1ccc(-c2nc3s/c(=C\c4ccc(C(C)(C)C)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C25H27N3O2S/c1-16(2)15-30-20-12-8-18(9-13-20)22-26-24-28(27-22)23(29)21(31-24)14-17-6-10-19(11-7-17)25(3,4)5/h6-14,16H,15H2,1-5H3/b21-14-
InChIKeyNFVGNRAKZCLMQI-STZFKDTASA-N
MW433.58 g/mol
LogP4.70
Rot. Bonds5

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

(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2277033) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID2277033
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)COc1ccc(-c2nc3s/c(=C\c4ccc(C(C)(C)C)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C25H27N3O2S/c1-16(2)15-30-20-12-8-18(9-13-20)22-26-24-28(27-22)23(29)21(31-24)14-17-6-10-19(11-7-17)25(3,4)5/h6-14,16H,15H2,1-5H3/b21-14-
InChIKeyNFVGNRAKZCLMQI-STZFKDTASA-N
XLogP4.70
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(furan-2-ylmethylidene)-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4280958
(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527410
(5Z)-2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125209
2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3363448
(5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 92645060
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431111
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5048515
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6379113
(5Z)-2-(4-methoxyphenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6172632
5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4099555
5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5200624
(5Z)-2-(4-tert-butylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6003604

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 2277033) is (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)COc1ccc(-c2nc3s/c(=C\c4ccc(C(C)(C)C)cc4)c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is NFVGNRAKZCLMQI-STZFKDTASA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-16(2)15-30-20-12-8-18(9-13-20)22-26-24-28(27-22)23(29)21(31-24)14-17-6-10-19(11-7-17)25(3,4)5/h6-14,16H,15H2,1-5H3/b21-14-.
What are the key properties of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 433.58 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2277033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).