3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate

C15H20N2O3S — CID 10828631

IUPAC3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate
SMILESCCCCNC(=O)OCCCn1sc2ccccc2c1=O
InChIInChI=1S/C15H20N2O3S/c1-2-3-9-16-15(19)20-11-6-10-17-14(18)12-7-4-5-8-13(12)21-17/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,19)
InChIKeyWROVXHUSCQJEFQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.98
Rot. Bonds7

About 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate

3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate (PubChem CID 10828631) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate.

Molecular Properties

Compound Name3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate
PubChem CID10828631
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate
SMILESCCCCNC(=O)OCCCn1sc2ccccc2c1=O
InChIInChI=1S/C15H20N2O3S/c1-2-3-9-16-15(19)20-11-6-10-17-14(18)12-7-4-5-8-13(12)21-17/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,19)
InChIKeyWROVXHUSCQJEFQ-UHFFFAOYSA-N
XLogP2.98
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate
CID 10806173
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate
CID 10520731
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate
CID 10570673
N-(2-methoxyethyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 45256553
2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one
CID 115306386
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22515072
butyl N-(5-phenylpentyl)carbamate
CID 69404409
butyl N-[2-(naphthalene-1-carbonylamino)ethyl]carbamate
CID 108573171
butyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 19174706
decyl N-(4-phenylbutyl)carbamate
CID 101211373
2-(butoxycarbonylamino)ethyl benzoate
CID 570837

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate?
The IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate (CID 10828631) is 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate.
What is the SMILES notation for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate?
The canonical SMILES for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate is CCCCNC(=O)OCCCn1sc2ccccc2c1=O.
What is the InChIKey of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate?
The InChIKey is WROVXHUSCQJEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-3-9-16-15(19)20-11-6-10-17-14(18)12-7-4-5-8-13(12)21-17/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,19).
What are the key properties of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate?
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate has a molecular weight of 308.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate is sourced from PubChem (CID 10828631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).