[4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C26H18N4O4S — CID 18847862

IUPAC[4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(/C=c3\sc4nnc(-c5ccncc5)n4c3=O)cc2)cc1
InChIInChI=1S/C26H18N4O4S/c1-33-20-7-2-17(3-8-20)6-11-23(31)34-21-9-4-18(5-10-21)16-22-25(32)30-24(28-29-26(30)35-22)19-12-14-27-15-13-19/h2-16H,1H3/b11-6+,22-16-
InChIKeyCUEXBEMEHXHQMI-CTEVCFMWSA-N
MW482.52 g/mol
LogP3.39
Rot. Bonds6

About [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 18847862) has the molecular formula C26H18N4O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID18847862
Molecular FormulaC26H18N4O4S
Molecular Weight482.52 g/mol
Exact Mass482.10
IUPAC Name[4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(/C=c3\sc4nnc(-c5ccncc5)n4c3=O)cc2)cc1
InChIInChI=1S/C26H18N4O4S/c1-33-20-7-2-17(3-8-20)6-11-23(31)34-21-9-4-18(5-10-21)16-22-25(32)30-24(28-29-26(30)35-22)19-12-14-27-15-13-19/h2-16H,1H3/b11-6+,22-16-
InChIKeyCUEXBEMEHXHQMI-CTEVCFMWSA-N
XLogP3.39
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 18847862) is [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(/C=c3\sc4nnc(-c5ccncc5)n4c3=O)cc2)cc1.
What is the InChIKey of [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is CUEXBEMEHXHQMI-CTEVCFMWSA-N. The full InChI is InChI=1S/C26H18N4O4S/c1-33-20-7-2-17(3-8-20)6-11-23(31)34-21-9-4-18(5-10-21)16-22-25(32)30-24(28-29-26(30)35-22)19-12-14-27-15-13-19/h2-16H,1H3/b11-6+,22-16-.
What are the key properties of [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 482.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(5-oxo-3-pyridin-4-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 18847862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).