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

C27H21ClN2O6S — CID 71265326

IUPAC1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1)c1ccccc1Cl
InChIInChI=1S/C27H21ClN2O6S/c1-14(18-4-2-3-5-19(18)28)34-26(33)29-22-20(30-37-23(22)15-6-7-15)9-8-17-12-16-13-21(36-24(16)35-17)27(10-11-27)25(31)32/h2-5,12-15H,6-7,10-11H2,1H3,(H,29,33)(H,31,32)
InChIKeyYKQQVUVYTOXFDJ-UHFFFAOYSA-N
MW536.99 g/mol
LogP6.84
Rot. Bonds6

About 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-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-cyclopropyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265326) has the molecular formula C27H21ClN2O6S and a molecular weight of 536.99 g/mol. Its IUPAC name is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-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-cyclopropyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265326
Molecular FormulaC27H21ClN2O6S
Molecular Weight536.99 g/mol
Exact Mass536.08
IUPAC Name1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1)c1ccccc1Cl
InChIInChI=1S/C27H21ClN2O6S/c1-14(18-4-2-3-5-19(18)28)34-26(33)29-22-20(30-37-23(22)15-6-7-15)9-8-17-12-16-13-21(36-24(16)35-17)27(10-11-27)25(31)32/h2-5,12-15H,6-7,10-11H2,1H3,(H,29,33)(H,31,32)
InChIKeyYKQQVUVYTOXFDJ-UHFFFAOYSA-N
XLogP6.84
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.99
LogP ≤ 56.84
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-cyclopropyl-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-cyclopropyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265326) is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1)c1ccccc1Cl.
What is the InChIKey of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is YKQQVUVYTOXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O6S/c1-14(18-4-2-3-5-19(18)28)34-26(33)29-22-20(30-37-23(22)15-6-7-15)9-8-17-12-16-13-21(36-24(16)35-17)27(10-11-27)25(31)32/h2-5,12-15H,6-7,10-11H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyclopropyl-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-cyclopropyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 536.99 g/mol, XLogP of 6.84, 6 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-cyclopropyl-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).