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

C22H16Cl2N2O6S — CID 71265333

IUPAC1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(Cl)nsc1-c1cc2cc(C3(C(=O)O)CC3)oc2o1)c1ccccc1Cl
InChIInChI=1S/C22H16Cl2N2O6S/c1-10(12-4-2-3-5-13(12)23)30-21(29)25-16-17(33-26-18(16)24)14-8-11-9-15(32-19(11)31-14)22(6-7-22)20(27)28/h2-5,8-10H,6-7H2,1H3,(H,25,29)(H,27,28)
InChIKeyWVCGQUDXCZSXND-UHFFFAOYSA-N
MW507.35 g/mol
LogP6.88
Rot. Bonds6

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

1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265333) has the molecular formula C22H16Cl2N2O6S and a molecular weight of 507.35 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265333
Molecular FormulaC22H16Cl2N2O6S
Molecular Weight507.35 g/mol
Exact Mass506.01
IUPAC Name1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(Cl)nsc1-c1cc2cc(C3(C(=O)O)CC3)oc2o1)c1ccccc1Cl
InChIInChI=1S/C22H16Cl2N2O6S/c1-10(12-4-2-3-5-13(12)23)30-21(29)25-16-17(33-26-18(16)24)14-8-11-9-15(32-19(11)31-14)22(6-7-22)20(27)28/h2-5,8-10H,6-7H2,1H3,(H,25,29)(H,27,28)
InChIKeyWVCGQUDXCZSXND-UHFFFAOYSA-N
XLogP6.88
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.35
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265333) is 1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(Cl)nsc1-c1cc2cc(C3(C(=O)O)CC3)oc2o1)c1ccccc1Cl.
What is the InChIKey of 1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is WVCGQUDXCZSXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O6S/c1-10(12-4-2-3-5-13(12)23)30-21(29)25-16-17(33-26-18(16)24)14-8-11-9-15(32-19(11)31-14)22(6-7-22)20(27)28/h2-5,8-10H,6-7H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 507.35 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).