[2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C21H18N4O4S — CID 52941659

IUPAC[2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-n3cncn3)ccc2-c2nccs2)cc(OC)c1OC
InChIInChI=1S/C21H18N4O4S/c1-27-17-8-13(9-18(28-2)20(17)29-3)19(26)16-10-14(25-12-22-11-24-25)4-5-15(16)21-23-6-7-30-21/h4-12H,1-3H3
InChIKeyKEOUODNBDRUYGI-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.65
Rot. Bonds7

About [2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 52941659) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID52941659
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name[2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-n3cncn3)ccc2-c2nccs2)cc(OC)c1OC
InChIInChI=1S/C21H18N4O4S/c1-27-17-8-13(9-18(28-2)20(17)29-3)19(26)16-10-14(25-12-22-11-24-25)4-5-15(16)21-23-6-7-30-21/h4-12H,1-3H3
InChIKeyKEOUODNBDRUYGI-UHFFFAOYSA-N
XLogP3.65
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 52941659) is [2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cc(-n3cncn3)ccc2-c2nccs2)cc(OC)c1OC.
What is the InChIKey of [2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KEOUODNBDRUYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-27-17-8-13(9-18(28-2)20(17)29-3)19(26)16-10-14(25-12-22-11-24-25)4-5-15(16)21-23-6-7-30-21/h4-12H,1-3H3.
What are the key properties of [2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 422.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 52941659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).