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

C25H20N4O6S — CID 71265373

IUPAC1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1COC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1
InChIInChI=1S/C25H20N4O6S/c1-13-4-2-3-5-15(13)12-33-24(32)27-18-16(29-36-19(18)14-6-7-14)8-9-17-26-20-21(34-17)35-22(28-20)25(10-11-25)23(30)31/h2-5,14H,6-7,10-12H2,1H3,(H,27,32)(H,30,31)
InChIKeyXPMNRGADKAAHLT-UHFFFAOYSA-N
MW504.52 g/mol
LogP4.72
Rot. Bonds6

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

1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265373) has the molecular formula C25H20N4O6S and a molecular weight of 504.52 g/mol. Its IUPAC name is 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265373
Molecular FormulaC25H20N4O6S
Molecular Weight504.52 g/mol
Exact Mass504.11
IUPAC Name1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1COC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1
InChIInChI=1S/C25H20N4O6S/c1-13-4-2-3-5-15(13)12-33-24(32)27-18-16(29-36-19(18)14-6-7-14)8-9-17-26-20-21(34-17)35-22(28-20)25(10-11-25)23(30)31/h2-5,14H,6-7,10-12H2,1H3,(H,27,32)(H,30,31)
InChIKeyXPMNRGADKAAHLT-UHFFFAOYSA-N
XLogP4.72
TPSA140.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265373) is 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1COC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1.
What is the InChIKey of 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XPMNRGADKAAHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O6S/c1-13-4-2-3-5-15(13)12-33-24(32)27-18-16(29-36-19(18)14-6-7-14)8-9-17-26-20-21(34-17)35-22(28-20)25(10-11-25)23(30)31/h2-5,14H,6-7,10-12H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 504.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).