4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide

C14H13N3OS3 — CID 2124981

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)Nc1nccs1
InChIInChI=1S/C14H13N3OS3/c18-12(17-13-15-7-9-19-13)6-3-8-20-14-16-10-4-1-2-5-11(10)21-14/h1-2,4-5,7,9H,3,6,8H2,(H,15,17,18)
InChIKeyWUNSVHFPHGYVBZ-UHFFFAOYSA-N
MW335.48 g/mol
LogP4.26
Rot. Bonds6

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 2124981) has the molecular formula C14H13N3OS3 and a molecular weight of 335.48 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
PubChem CID2124981
Molecular FormulaC14H13N3OS3
Molecular Weight335.48 g/mol
Exact Mass335.02
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)Nc1nccs1
InChIInChI=1S/C14H13N3OS3/c18-12(17-13-15-7-9-19-13)6-3-8-20-14-16-10-4-1-2-5-11(10)21-14/h1-2,4-5,7,9H,3,6,8H2,(H,15,17,18)
InChIKeyWUNSVHFPHGYVBZ-UHFFFAOYSA-N
XLogP4.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.26
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 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide (CID 2124981) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide is O=C(CCCSc1nc2ccccc2s1)Nc1nccs1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is WUNSVHFPHGYVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS3/c18-12(17-13-15-7-9-19-13)6-3-8-20-14-16-10-4-1-2-5-11(10)21-14/h1-2,4-5,7,9H,3,6,8H2,(H,15,17,18).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 335.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 2124981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).