methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

C11H14N2O3S — CID 11637431

IUPACmethyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)C1CCc2nc(NC(C)=O)sc2C1
InChIInChI=1S/C11H14N2O3S/c1-6(14)12-11-13-8-4-3-7(10(15)16-2)5-9(8)17-11/h7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyQAKBICNXVCOPRS-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.38
Rot. Bonds2

About methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate (PubChem CID 11637431) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
PubChem CID11637431
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Namemethyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)C1CCc2nc(NC(C)=O)sc2C1
InChIInChI=1S/C11H14N2O3S/c1-6(14)12-11-13-8-4-3-7(10(15)16-2)5-9(8)17-11/h7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyQAKBICNXVCOPRS-UHFFFAOYSA-N
XLogP1.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6R)-6-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 132510072
N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 87189954
methyl (6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
CID 86313336
ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
CID 11630562
(6R)-2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 11528967
(2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propan-2-ylcarbamic acid
CID 87189958
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)acetamide
CID 144882024
3,5-dimethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 959053
1-acetyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246357
methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate
CID 155783557
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119713660

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate (CID 11637431) is methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate is COC(=O)C1CCc2nc(NC(C)=O)sc2C1.
What is the InChIKey of methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate?
The InChIKey is QAKBICNXVCOPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-6(14)12-11-13-8-4-3-7(10(15)16-2)5-9(8)17-11/h7H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate?
methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate has a molecular weight of 254.31 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 11637431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).