4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole

C23H22N4O2S2 — CID 17448680

IUPAC4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nc(C4CC4)n(-c4ccccc4)n3)cs2)c1OC
InChIInChI=1S/C23H22N4O2S2/c1-28-19-10-6-9-18(20(19)29-2)22-24-16(13-30-22)14-31-23-25-21(15-11-12-15)27(26-23)17-7-4-3-5-8-17/h3-10,13,15H,11-12,14H2,1-2H3
InChIKeyVQZGVZFOEGTLOK-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.58
Rot. Bonds8

About 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole

4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole (PubChem CID 17448680) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
PubChem CID17448680
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nc(C4CC4)n(-c4ccccc4)n3)cs2)c1OC
InChIInChI=1S/C23H22N4O2S2/c1-28-19-10-6-9-18(20(19)29-2)22-24-16(13-30-22)14-31-23-25-21(15-11-12-15)27(26-23)17-7-4-3-5-8-17/h3-10,13,15H,11-12,14H2,1-2H3
InChIKeyVQZGVZFOEGTLOK-UHFFFAOYSA-N
XLogP5.58
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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2-(2,3-dimethoxyphenyl)-4-(naphthalen-2-ylsulfanylmethyl)-1,3-thiazole
CID 7403150
2-(2,3-dimethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 17409525
2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole
CID 46683827
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 29408926
2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37104169
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9262379
2-(2,3-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 145341916
2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46610117
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CID 30821832
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CID 46661948

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole (CID 17448680) is 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole is COc1cccc(-c2nc(CSc3nc(C4CC4)n(-c4ccccc4)n3)cs2)c1OC.
What is the InChIKey of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
The InChIKey is VQZGVZFOEGTLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-28-19-10-6-9-18(20(19)29-2)22-24-16(13-30-22)14-31-23-25-21(15-11-12-15)27(26-23)17-7-4-3-5-8-17/h3-10,13,15H,11-12,14H2,1-2H3.
What are the key properties of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole has a molecular weight of 450.59 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 17448680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).