N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide

C21H18N2O3S2 — CID 2115313

IUPACN-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1nc(-c2ccco2)c(-c2ccco2)s1
InChIInChI=1S/C21H18N2O3S2/c24-18(11-6-14-27-15-7-2-1-3-8-15)22-21-23-19(16-9-4-12-25-16)20(28-21)17-10-5-13-26-17/h1-5,7-10,12-13H,6,11,14H2,(H,22,23,24)
InChIKeyCOJVIAYNALTYEO-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.17
Rot. Bonds8

About N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide

N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide (PubChem CID 2115313) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide
PubChem CID2115313
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC NameN-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1nc(-c2ccco2)c(-c2ccco2)s1
InChIInChI=1S/C21H18N2O3S2/c24-18(11-6-14-27-15-7-2-1-3-8-15)22-21-23-19(16-9-4-12-25-16)20(28-21)17-10-5-13-26-17/h1-5,7-10,12-13H,6,11,14H2,(H,22,23,24)
InChIKeyCOJVIAYNALTYEO-UHFFFAOYSA-N
XLogP6.17
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide (CID 2115313) is N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide is O=C(CCCSc1ccccc1)Nc1nc(-c2ccco2)c(-c2ccco2)s1.
What is the InChIKey of N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide?
The InChIKey is COJVIAYNALTYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c24-18(11-6-14-27-15-7-2-1-3-8-15)22-21-23-19(16-9-4-12-25-16)20(28-21)17-10-5-13-26-17/h1-5,7-10,12-13H,6,11,14H2,(H,22,23,24).
What are the key properties of N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide?
N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide has a molecular weight of 410.52 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 2115313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).