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

C15H18N2O3S3 — CID 17426021

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O3S3/c18-14(16-11-7-9-23(19,20)10-11)6-3-8-21-15-17-12-4-1-2-5-13(12)22-15/h1-2,4-5,11H,3,6-10H2,(H,16,18)
InChIKeyBYRFKNUERCGMJC-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.47
Rot. Bonds6

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

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide (PubChem CID 17426021) has the molecular formula C15H18N2O3S3 and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide
PubChem CID17426021
Molecular FormulaC15H18N2O3S3
Molecular Weight370.52 g/mol
Exact Mass370.05
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O3S3/c18-14(16-11-7-9-23(19,20)10-11)6-3-8-21-15-17-12-4-1-2-5-13(12)22-15/h1-2,4-5,11H,3,6-10H2,(H,16,18)
InChIKeyBYRFKNUERCGMJC-UHFFFAOYSA-N
XLogP2.47
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.47
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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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500323
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41183835
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98407552
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2161612
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide
CID 17437621
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 51545268
N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6518543
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
4-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]butanamide
CID 39397535

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide (CID 17426021) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide is O=C(CCCSc1nc2ccccc2s1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide?
The InChIKey is BYRFKNUERCGMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S3/c18-14(16-11-7-9-23(19,20)10-11)6-3-8-21-15-17-12-4-1-2-5-13(12)22-15/h1-2,4-5,11H,3,6-10H2,(H,16,18).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide has a molecular weight of 370.52 g/mol, XLogP of 2.47, 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-(1,1-dioxothiolan-3-yl)butanamide is sourced from PubChem (CID 17426021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).