N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide

C21H18ClN3O2S — CID 57436491

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H18ClN3O2S/c22-15-8-6-14(7-9-15)17-10-11-18(27-17)21(26)24-13-3-12-23-20-16-4-1-2-5-19(16)28-25-20/h1-2,4-11H,3,12-13H2,(H,23,25)(H,24,26)
InChIKeyADABBFRXISAQSA-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.44
Rot. Bonds7

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 57436491) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide
PubChem CID57436491
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H18ClN3O2S/c22-15-8-6-14(7-9-15)17-10-11-18(27-17)21(26)24-13-3-12-23-20-16-4-1-2-5-19(16)28-25-20/h1-2,4-11H,3,12-13H2,(H,23,25)(H,24,26)
InChIKeyADABBFRXISAQSA-UHFFFAOYSA-N
XLogP5.44
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 57436491) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide is O=C(NCCCNc1nsc2ccccc12)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The InChIKey is ADABBFRXISAQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c22-15-8-6-14(7-9-15)17-10-11-18(27-17)21(26)24-13-3-12-23-20-16-4-1-2-5-19(16)28-25-20/h1-2,4-11H,3,12-13H2,(H,23,25)(H,24,26).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 411.91 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 57436491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).