2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate

C16H14N2O2S2 — CID 2731993

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCSc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O2S2/c19-15(17-12-6-2-1-3-7-12)20-10-11-21-16-18-13-8-4-5-9-14(13)22-16/h1-9H,10-11H2,(H,17,19)
InChIKeyQXYJGEQGDHJLMO-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.64
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate

2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate (PubChem CID 2731993) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
PubChem CID2731993
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCSc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O2S2/c19-15(17-12-6-2-1-3-7-12)20-10-11-21-16-18-13-8-4-5-9-14(13)22-16/h1-9H,10-11H2,(H,17,19)
InChIKeyQXYJGEQGDHJLMO-UHFFFAOYSA-N
XLogP4.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.64
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

2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191466
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate (CID 2731993) is 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate is O=C(Nc1ccccc1)OCCSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate?
The InChIKey is QXYJGEQGDHJLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c19-15(17-12-6-2-1-3-7-12)20-10-11-21-16-18-13-8-4-5-9-14(13)22-16/h1-9H,10-11H2,(H,17,19).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate?
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate has a molecular weight of 330.43 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate is sourced from PubChem (CID 2731993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).