1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid

C26H17ClN4O5S2 — CID 89448200

IUPAC1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#Cc2nc3sc(C4(C(=O)O)CC4)nc3s2)oc2cnccc12)c1ccccc1Cl
InChIInChI=1S/C26H17ClN4O5S2/c1-13(14-4-2-3-5-16(14)27)35-25(34)30-20-15-8-11-28-12-18(15)36-17(20)6-7-19-29-21-22(37-19)31-23(38-21)26(9-10-26)24(32)33/h2-5,8,11-13H,9-10H2,1H3,(H,30,34)(H,32,33)
InChIKeyXQKIVCXNHWXDQI-UHFFFAOYSA-N
MW565.03 g/mol
LogP6.37
Rot. Bonds5

About 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448200) has the molecular formula C26H17ClN4O5S2 and a molecular weight of 565.03 g/mol. Its IUPAC name is 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID89448200
Molecular FormulaC26H17ClN4O5S2
Molecular Weight565.03 g/mol
Exact Mass564.03
IUPAC Name1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#Cc2nc3sc(C4(C(=O)O)CC4)nc3s2)oc2cnccc12)c1ccccc1Cl
InChIInChI=1S/C26H17ClN4O5S2/c1-13(14-4-2-3-5-16(14)27)35-25(34)30-20-15-8-11-28-12-18(15)36-17(20)6-7-19-29-21-22(37-19)31-23(38-21)26(9-10-26)24(32)33/h2-5,8,11-13H,9-10H2,1H3,(H,30,34)(H,32,33)
InChIKeyXQKIVCXNHWXDQI-UHFFFAOYSA-N
XLogP6.37
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (CID 89448200) is 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C#Cc2nc3sc(C4(C(=O)O)CC4)nc3s2)oc2cnccc12)c1ccccc1Cl.
What is the InChIKey of 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XQKIVCXNHWXDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O5S2/c1-13(14-4-2-3-5-16(14)27)35-25(34)30-20-15-8-11-28-12-18(15)36-17(20)6-7-19-29-21-22(37-19)31-23(38-21)26(9-10-26)24(32)33/h2-5,8,11-13H,9-10H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 565.03 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89448200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).