1-[2-[2-[5-chloro-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

C22H15ClN4O6S — CID 71265390

IUPAC1-[2-[2-[5-chloro-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)nsc1Cl
InChIInChI=1S/C22H15ClN4O6S/c1-11-4-2-3-5-12(11)10-31-21(30)25-15-13(27-34-16(15)23)6-7-14-24-17-18(32-14)33-19(26-17)22(8-9-22)20(28)29/h2-5H,8-10H2,1H3,(H,25,30)(H,28,29)
InChIKeyNSZQDBUEJHOIEF-UHFFFAOYSA-N
MW498.90 g/mol
LogP4.50
Rot. Bonds5

About 1-[2-[2-[5-chloro-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-chloro-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 71265390) has the molecular formula C22H15ClN4O6S and a molecular weight of 498.90 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-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-chloro-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 CID71265390
Molecular FormulaC22H15ClN4O6S
Molecular Weight498.90 g/mol
Exact Mass498.04
IUPAC Name1-[2-[2-[5-chloro-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)nsc1Cl
InChIInChI=1S/C22H15ClN4O6S/c1-11-4-2-3-5-12(11)10-31-21(30)25-15-13(27-34-16(15)23)6-7-14-24-17-18(32-14)33-19(26-17)22(8-9-22)20(28)29/h2-5H,8-10H2,1H3,(H,25,30)(H,28,29)
InChIKeyNSZQDBUEJHOIEF-UHFFFAOYSA-N
XLogP4.50
TPSA140.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.90
LogP ≤ 54.50
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-chloro-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-chloro-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-chloro-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 71265390) is 1-[2-[2-[5-chloro-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-chloro-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-chloro-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)nsc1Cl.
What is the InChIKey of 1-[2-[2-[5-chloro-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 NSZQDBUEJHOIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O6S/c1-11-4-2-3-5-12(11)10-31-21(30)25-15-13(27-34-16(15)23)6-7-14-24-17-18(32-14)33-19(26-17)22(8-9-22)20(28)29/h2-5H,8-10H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 1-[2-[2-[5-chloro-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-chloro-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 498.90 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-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 71265390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).