1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate

C16H14N2O2S — CID 2121682

IUPAC1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H14N2O2S/c1-11-6-8-12(9-7-11)17-16(19)20-10-15-18-13-4-2-3-5-14(13)21-15/h2-9H,10H2,1H3,(H,17,19)
InChIKeyWROVYNFPTJAMHZ-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.35
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate

1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate (PubChem CID 2121682) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
PubChem CID2121682
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H14N2O2S/c1-11-6-8-12(9-7-11)17-16(19)20-10-15-18-13-4-2-3-5-14(13)21-15/h2-9H,10H2,1H3,(H,17,19)
InChIKeyWROVYNFPTJAMHZ-UHFFFAOYSA-N
XLogP4.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 7953638
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7980639
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464203
1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 8802236
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-sulfamoylphenyl)acetamide
CID 9035089
1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7709452
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2486883
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate (CID 2121682) is 1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate?
The InChIKey is WROVYNFPTJAMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11-6-8-12(9-7-11)17-16(19)20-10-15-18-13-4-2-3-5-14(13)21-15/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of 1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate?
1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate has a molecular weight of 298.37 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate is sourced from PubChem (CID 2121682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).