1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

C22H16N4O6S — CID 71265381

IUPAC1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1nsc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H16N4O6S/c1-12-16(24-21(29)30-11-13-5-3-2-4-6-13)14(33-26-12)7-8-15-23-17-18(31-15)25-19(32-17)22(9-10-22)20(27)28/h2-6H,9-11H2,1H3,(H,24,29)(H,27,28)
InChIKeyITHWLRLVXSBBNN-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.85
Rot. Bonds5

About 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265381) has the molecular formula C22H16N4O6S and a molecular weight of 464.46 g/mol. Its IUPAC name is 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265381
Molecular FormulaC22H16N4O6S
Molecular Weight464.46 g/mol
Exact Mass464.08
IUPAC Name1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1nsc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H16N4O6S/c1-12-16(24-21(29)30-11-13-5-3-2-4-6-13)14(33-26-12)7-8-15-23-17-18(31-15)25-19(32-17)22(9-10-22)20(27)28/h2-6H,9-11H2,1H3,(H,24,29)(H,27,28)
InChIKeyITHWLRLVXSBBNN-UHFFFAOYSA-N
XLogP3.85
TPSA140.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265381) is 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1nsc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)OCc1ccccc1.
What is the InChIKey of 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is ITHWLRLVXSBBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O6S/c1-12-16(24-21(29)30-11-13-5-3-2-4-6-13)14(33-26-12)7-8-15-23-17-18(31-15)25-19(32-17)22(9-10-22)20(27)28/h2-6H,9-11H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 464.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).