N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide

C26H19N3O3S2 — CID 46510563

IUPACN-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C26H19N3O3S2/c30-24(27-19-5-3-6-20(15-19)28-25(31)22-8-4-14-32-22)18-12-10-17(11-13-18)16-33-26-29-21-7-1-2-9-23(21)34-26/h1-15H,16H2,(H,27,30)(H,28,31)
InChIKeyHYRQDJBMXMZQIH-UHFFFAOYSA-N
MW485.59 g/mol
LogP6.69
Rot. Bonds7

About N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide

N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide (PubChem CID 46510563) has the molecular formula C26H19N3O3S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
PubChem CID46510563
Molecular FormulaC26H19N3O3S2
Molecular Weight485.59 g/mol
Exact Mass485.09
IUPAC NameN-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C26H19N3O3S2/c30-24(27-19-5-3-6-20(15-19)28-25(31)22-8-4-14-32-22)18-12-10-17(11-13-18)16-33-26-29-21-7-1-2-9-23(21)34-26/h1-15H,16H2,(H,27,30)(H,28,31)
InChIKeyHYRQDJBMXMZQIH-UHFFFAOYSA-N
XLogP6.69
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide (CID 46510563) is N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide is O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is HYRQDJBMXMZQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S2/c30-24(27-19-5-3-6-20(15-19)28-25(31)22-8-4-14-32-22)18-12-10-17(11-13-18)16-33-26-29-21-7-1-2-9-23(21)34-26/h1-15H,16H2,(H,27,30)(H,28,31).
What are the key properties of N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide?
N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 46510563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).