2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C14H13N3O2S2 — CID 684732

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESNc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1
InChIInChI=1S/C14H13N3O2S2/c15-9-3-4-11-12(6-9)21-14(17-11)20-8-13(18)16-7-10-2-1-5-19-10/h1-6H,7-8,15H2,(H,16,18)
InChIKeyRNKMSLYUKBOSTP-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.88
Rot. Bonds5

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 684732) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID684732
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESNc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1
InChIInChI=1S/C14H13N3O2S2/c15-9-3-4-11-12(6-9)21-14(17-11)20-8-13(18)16-7-10-2-1-5-19-10/h1-6H,7-8,15H2,(H,16,18)
InChIKeyRNKMSLYUKBOSTP-UHFFFAOYSA-N
XLogP2.88
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,3-oxazol-2-yl)acetamide
CID 54764573
2-(3-aminophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 79133329
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 61489831
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide
CID 3831618
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 61486339
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide
CID 3316015

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 684732) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is Nc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is RNKMSLYUKBOSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c15-9-3-4-11-12(6-9)21-14(17-11)20-8-13(18)16-7-10-2-1-5-19-10/h1-6H,7-8,15H2,(H,16,18).
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 319.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 684732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).