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

C22H20N4O4S — CID 46929540

IUPAC[4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-c3csc(C)n3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C22H20N4O4S/c1-13-25-17(10-31-13)14-5-6-16(18(7-14)26-12-23-11-24-26)21(27)15-8-19(28-2)22(30-4)20(9-15)29-3/h5-12H,1-4H3
InChIKeyFWCXJHAQEPXJIG-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.96
Rot. Bonds7

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

[4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 46929540) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is [4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID46929540
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name[4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-c3csc(C)n3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C22H20N4O4S/c1-13-25-17(10-31-13)14-5-6-16(18(7-14)26-12-23-11-24-26)21(27)15-8-19(28-2)22(30-4)20(9-15)29-3/h5-12H,1-4H3
InChIKeyFWCXJHAQEPXJIG-UHFFFAOYSA-N
XLogP3.96
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929538
2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide
CID 163444408
(2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid
CID 46937379
[4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929638
2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide
CID 74963332
[5-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929432
N-[5-[3-(1,2,4-triazol-1-yl)phenyl]-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 66987753
4-(3-ethyl-4-methoxyphenyl)-2-methyl-1,3-thiazole
CID 116967837
3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde
CID 87612977
(2,4-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 34162563
2-ethoxy-5-(2-methyl-1,3-thiazol-4-yl)benzoic acid
CID 97035954
[2-hydroxy-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 66987669

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 46929540) is [4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccc(-c3csc(C)n3)cc2-n2cncn2)cc(OC)c1OC.
What is the InChIKey of [4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is FWCXJHAQEPXJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-25-17(10-31-13)14-5-6-16(18(7-14)26-12-23-11-24-26)21(27)15-8-19(28-2)22(30-4)20(9-15)29-3/h5-12H,1-4H3.
What are the key properties of [4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 436.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 46929540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).