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

C21H16ClN3O6S — CID 71265325

IUPAC1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESNc1snc(-c2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1Cl
InChIInChI=1S/C21H16ClN3O6S/c22-12-4-2-1-3-10(12)9-29-20(28)24-16-15(25-32-17(16)23)13-7-11-8-14(31-18(11)30-13)21(5-6-21)19(26)27/h1-4,7-8H,5-6,9,23H2,(H,24,28)(H,26,27)
InChIKeyALUBSCLLOYPVMF-UHFFFAOYSA-N
MW473.89 g/mol
LogP5.25
Rot. Bonds6

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

1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265325) has the molecular formula C21H16ClN3O6S and a molecular weight of 473.89 g/mol. Its IUPAC name is 1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265325
Molecular FormulaC21H16ClN3O6S
Molecular Weight473.89 g/mol
Exact Mass473.04
IUPAC Name1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
SMILESNc1snc(-c2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1Cl
InChIInChI=1S/C21H16ClN3O6S/c22-12-4-2-1-3-10(12)9-29-20(28)24-16-15(25-32-17(16)23)13-7-11-8-14(31-18(11)30-13)21(5-6-21)19(26)27/h1-4,7-8H,5-6,9,23H2,(H,24,28)(H,26,27)
InChIKeyALUBSCLLOYPVMF-UHFFFAOYSA-N
XLogP5.25
TPSA140.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.89
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265325) is 1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is Nc1snc(-c2cc3cc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OCc1ccccc1Cl.
What is the InChIKey of 1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is ALUBSCLLOYPVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O6S/c22-12-4-2-1-3-10(12)9-29-20(28)24-16-15(25-32-17(16)23)13-7-11-8-14(31-18(11)30-13)21(5-6-21)19(26)27/h1-4,7-8H,5-6,9,23H2,(H,24,28)(H,26,27).
What are the key properties of 1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 473.89 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-amino-4-[(2-chlorophenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).