methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate

C9H12N2O2S — CID 2970702

IUPACmethyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)11-8-10-6-4-2-3-5-7(6)14-8/h2-5H2,1H3,(H,10,11,12)
InChIKeyBVHKSGGEXFPRRZ-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.20
Rot. Bonds1

About methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate

methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate (PubChem CID 2970702) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate
PubChem CID2970702
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namemethyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)11-8-10-6-4-2-3-5-7(6)14-8/h2-5H2,1H3,(H,10,11,12)
InChIKeyBVHKSGGEXFPRRZ-UHFFFAOYSA-N
XLogP2.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate (CID 2970702) is methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate is COC(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is BVHKSGGEXFPRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-13-9(12)11-8-10-6-4-2-3-5-7(6)14-8/h2-5H2,1H3,(H,10,11,12).
What are the key properties of methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate?
methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 212.27 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 2970702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).