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

C24H18N2O6S — CID 71265341

IUPAC1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1nsc(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H18N2O6S/c1-14-20(25-23(29)30-13-15-5-3-2-4-6-15)18(33-26-14)8-7-17-11-16-12-19(32-21(16)31-17)24(9-10-24)22(27)28/h2-6,11-12H,9-10,13H2,1H3,(H,25,29)(H,27,28)
InChIKeyYSGWQAKAEBESOZ-UHFFFAOYSA-N
MW462.48 g/mol
LogP5.06
Rot. Bonds5

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

1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265341) has the molecular formula C24H18N2O6S and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265341
Molecular FormulaC24H18N2O6S
Molecular Weight462.48 g/mol
Exact Mass462.09
IUPAC Name1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1nsc(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H18N2O6S/c1-14-20(25-23(29)30-13-15-5-3-2-4-6-15)18(33-26-14)8-7-17-11-16-12-19(32-21(16)31-17)24(9-10-24)22(27)28/h2-6,11-12H,9-10,13H2,1H3,(H,25,29)(H,27,28)
InChIKeyYSGWQAKAEBESOZ-UHFFFAOYSA-N
XLogP5.06
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.06
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-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265341) is 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is Cc1nsc(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1.
What is the InChIKey of 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is YSGWQAKAEBESOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6S/c1-14-20(25-23(29)30-13-15-5-3-2-4-6-15)18(33-26-14)8-7-17-11-16-12-19(32-21(16)31-17)24(9-10-24)22(27)28/h2-6,11-12H,9-10,13H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 462.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).