1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid

C25H19ClN2O6S — CID 71265323

IUPAC1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1snc(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C25H19ClN2O6S/c1-13(17-5-3-4-6-18(17)26)32-24(31)27-21-14(2)35-28-19(21)8-7-16-11-15-12-20(34-22(15)33-16)25(9-10-25)23(29)30/h3-6,11-13H,9-10H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyZXQRHPQHIKJZPK-UHFFFAOYSA-N
MW510.96 g/mol
LogP6.27
Rot. Bonds5

About 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265323) has the molecular formula C25H19ClN2O6S and a molecular weight of 510.96 g/mol. Its IUPAC name is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265323
Molecular FormulaC25H19ClN2O6S
Molecular Weight510.96 g/mol
Exact Mass510.07
IUPAC Name1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1snc(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C25H19ClN2O6S/c1-13(17-5-3-4-6-18(17)26)32-24(31)27-21-14(2)35-28-19(21)8-7-16-11-15-12-20(34-22(15)33-16)25(9-10-25)23(29)30/h3-6,11-13H,9-10H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyZXQRHPQHIKJZPK-UHFFFAOYSA-N
XLogP6.27
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.96
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265323) is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is Cc1snc(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is ZXQRHPQHIKJZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O6S/c1-13(17-5-3-4-6-18(17)26)32-24(31)27-21-14(2)35-28-19(21)8-7-16-11-15-12-20(34-22(15)33-16)25(9-10-25)23(29)30/h3-6,11-13H,9-10H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 510.96 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).