1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate

C25H24N4O6S — CID 144533978

IUPAC1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate
SMILESCNc1c(C)nsc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1.Cc1ccccc1C(C)OC=O
InChIInChI=1S/C15H12N4O4S.C10H12O2/c1-7-10(16-2)8(24-19-7)3-4-9-17-11-12(22-9)18-13(23-11)15(5-6-15)14(20)21;1-8-5-3-4-6-10(8)9(2)12-7-11/h16H,5-6H2,1-2H3,(H,20,21);3-7,9H,1-2H3
InChIKeyINVBZYLZECNESP-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.37
Rot. Bonds6

About 1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate

1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate (PubChem CID 144533978) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate.

Molecular Properties

Compound Name1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate
PubChem CID144533978
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC Name1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate
SMILESCNc1c(C)nsc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1.Cc1ccccc1C(C)OC=O
InChIInChI=1S/C15H12N4O4S.C10H12O2/c1-7-10(16-2)8(24-19-7)3-4-9-17-11-12(22-9)18-13(23-11)15(5-6-15)14(20)21;1-8-5-3-4-6-10(8)9(2)12-7-11/h16H,5-6H2,1-2H3,(H,20,21);3-7,9H,1-2H3
InChIKeyINVBZYLZECNESP-UHFFFAOYSA-N
XLogP4.37
TPSA140.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate?
The IUPAC name of 1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate (CID 144533978) is 1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate.
What is the SMILES notation for 1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate?
The canonical SMILES for 1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate is CNc1c(C)nsc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1.Cc1ccccc1C(C)OC=O.
What is the InChIKey of 1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate?
The InChIKey is INVBZYLZECNESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S.C10H12O2/c1-7-10(16-2)8(24-19-7)3-4-9-17-11-12(22-9)18-13(23-11)15(5-6-15)14(20)21;1-8-5-3-4-6-10(8)9(2)12-7-11/h16H,5-6H2,1-2H3,(H,20,21);3-7,9H,1-2H3.
What are the key properties of 1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate?
1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate has a molecular weight of 508.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate is sourced from PubChem (CID 144533978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).