benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate

C18H16N2O2S — CID 169471752

IUPACbenzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc2scnc2c1)OCc1ccccc1
InChIInChI=1S/C18H16N2O2S/c21-18(22-12-15-5-2-1-3-6-15)19-10-4-7-14-8-9-17-16(11-14)20-13-23-17/h1-9,11,13H,10,12H2,(H,19,21)
InChIKeyMBDBHEXSYSXTIX-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.24
Rot. Bonds5

About benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate

benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate (PubChem CID 169471752) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate
PubChem CID169471752
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Namebenzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc2scnc2c1)OCc1ccccc1
InChIInChI=1S/C18H16N2O2S/c21-18(22-12-15-5-2-1-3-6-15)19-10-4-7-14-8-9-17-16(11-14)20-13-23-17/h1-9,11,13H,10,12H2,(H,19,21)
InChIKeyMBDBHEXSYSXTIX-UHFFFAOYSA-N
XLogP4.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(3-chloroquinoxalin-6-yl)prop-2-enyl]carbamate
CID 169472338
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid
CID 169472043
benzyl N-[3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471444
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
4-(1,3-benzothiazol-5-yl)but-3-enoic acid
CID 170483700
methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate
CID 169472039
benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate
CID 169472370

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate (CID 169471752) is benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate is O=C(NCC=Cc1ccc2scnc2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate?
The InChIKey is MBDBHEXSYSXTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c21-18(22-12-15-5-2-1-3-6-15)19-10-4-7-14-8-9-17-16(11-14)20-13-23-17/h1-9,11,13H,10,12H2,(H,19,21).
What are the key properties of benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate?
benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate has a molecular weight of 324.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).