methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

C18H18N4O2S2 — CID 49312196

IUPACmethyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
SMILESC=CCn1c(C)nnc1SCc1csc(-c2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C18H18N4O2S2/c1-4-9-22-12(2)20-21-18(22)26-11-15-10-25-16(19-15)13-5-7-14(8-6-13)17(23)24-3/h4-8,10H,1,9,11H2,2-3H3
InChIKeyFOFZGTNUAKGRJK-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.97
Rot. Bonds7

About methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 49312196) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
PubChem CID49312196
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Namemethyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
SMILESC=CCn1c(C)nnc1SCc1csc(-c2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C18H18N4O2S2/c1-4-9-22-12(2)20-21-18(22)26-11-15-10-25-16(19-15)13-5-7-14(8-6-13)17(23)24-3/h4-8,10H,1,9,11H2,2-3H3
InChIKeyFOFZGTNUAKGRJK-UHFFFAOYSA-N
XLogP3.97
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2451950
2-(4-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31103068
methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 47087866
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31275785
2-(4-methylphenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4817827
methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 1180341
methyl 3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 78764240
methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate
CID 47087871
2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19729933
methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 52848679
2-(3,4-dimethoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31280363
methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 60606047

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (CID 49312196) is methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is C=CCn1c(C)nnc1SCc1csc(-c2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The InChIKey is FOFZGTNUAKGRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-4-9-22-12(2)20-21-18(22)26-11-15-10-25-16(19-15)13-5-7-14(8-6-13)17(23)24-3/h4-8,10H,1,9,11H2,2-3H3.
What are the key properties of methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 386.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 49312196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).