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

C17H15ClN2O3S — CID 10570673

IUPAC3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCCCn1sc2ccccc2c1=O
InChIInChI=1S/C17H15ClN2O3S/c18-12-5-3-6-13(11-12)19-17(22)23-10-4-9-20-16(21)14-7-1-2-8-15(14)24-20/h1-3,5-8,11H,4,9-10H2,(H,19,22)
InChIKeyMUELGJWYYHAFTG-UHFFFAOYSA-N
MW362.84 g/mol
LogP4.36
Rot. Bonds5

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

3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate (PubChem CID 10570673) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate
PubChem CID10570673
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCCCn1sc2ccccc2c1=O
InChIInChI=1S/C17H15ClN2O3S/c18-12-5-3-6-13(11-12)19-17(22)23-10-4-9-20-16(21)14-7-1-2-8-15(14)24-20/h1-3,5-8,11H,4,9-10H2,(H,19,22)
InChIKeyMUELGJWYYHAFTG-UHFFFAOYSA-N
XLogP4.36
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 54.36
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
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 22514827
1-(3-oxo-1,2-benzothiazol-2-yl)propan-2-yl N-(3-methylphenyl)carbamate
CID 10783488
2-(2-chlorophenoxy)ethyl N-(3-chlorophenyl)carbamate
CID 2244784
2-(5-bromopentyl)-1,2-benzothiazol-3-one
CID 71347664
1-(3-oxo-1,2-benzothiazol-2-yl)propan-2-yl N-phenylcarbamate
CID 10806174
methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 56670281
[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate
CID 819742
2-(propylamino)ethyl N-(3-chlorophenyl)carbamate
CID 79337718
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate
CID 6100468
2-hex-5-ynyl-1,2-benzothiazol-3-one
CID 106209056

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate?
The IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate (CID 10570673) is 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)OCCCn1sc2ccccc2c1=O.
What is the InChIKey of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate?
The InChIKey is MUELGJWYYHAFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c18-12-5-3-6-13(11-12)19-17(22)23-10-4-9-20-16(21)14-7-1-2-8-15(14)24-20/h1-3,5-8,11H,4,9-10H2,(H,19,22).
What are the key properties of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate?
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate has a molecular weight of 362.84 g/mol, XLogP of 4.36, 5 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-(3-chlorophenyl)carbamate is sourced from PubChem (CID 10570673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).