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

C21H18N4O4S — CID 57436496

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H18N4O4S/c26-21(18-10-9-17(29-18)14-5-3-6-15(13-14)25(27)28)23-12-4-11-22-20-16-7-1-2-8-19(16)30-24-20/h1-3,5-10,13H,4,11-12H2,(H,22,24)(H,23,26)
InChIKeyHLMIPYFIYVOURD-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.70
Rot. Bonds8

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

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 57436496) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID57436496
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H18N4O4S/c26-21(18-10-9-17(29-18)14-5-3-6-15(13-14)25(27)28)23-12-4-11-22-20-16-7-1-2-8-19(16)30-24-20/h1-3,5-10,13H,4,11-12H2,(H,22,24)(H,23,26)
InChIKeyHLMIPYFIYVOURD-UHFFFAOYSA-N
XLogP4.70
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 57436496) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NCCCNc1nsc2ccccc12)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is HLMIPYFIYVOURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c26-21(18-10-9-17(29-18)14-5-3-6-15(13-14)25(27)28)23-12-4-11-22-20-16-7-1-2-8-19(16)30-24-20/h1-3,5-10,13H,4,11-12H2,(H,22,24)(H,23,26).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 57436496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).