methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate

C12H12N2O3S2 — CID 644460

IUPACmethyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1
InChIInChI=1S/C12H12N2O3S2/c1-7(15)13-8-3-4-9-10(5-8)19-12(14-9)18-6-11(16)17-2/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyTYXZJDHELRGQTC-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.52
Rot. Bonds4

About methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate

methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate (PubChem CID 644460) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
PubChem CID644460
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Namemethyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1
InChIInChI=1S/C12H12N2O3S2/c1-7(15)13-8-3-4-9-10(5-8)19-12(14-9)18-6-11(16)17-2/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyTYXZJDHELRGQTC-UHFFFAOYSA-N
XLogP2.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Benzothiazolylthio)acetic acid
CID 80525
N-(2-Methyl-6-benzothiazolyl)acetamide
CID 596481
3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CID 224561
1-(Benzthiazol-2-ylthio)-propan-2-one
CID 252398
2-Methyl-1,3-benzothiazol-6-amine
CID 762831
N-(2-amino-1,3-benzothiazol-6-yl)acetamide
CID 231904
N-(2-Methyl-1,3-benzothiazol-5-yl)acetamide
CID 596204
2-(6-Aminobenzothiazol-2-ylthio)-1-morpholin-4-ylethan-1-one
CID 728689
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370
Benzothiazol-2-YL-acetic acid ethyl ester
CID 359796
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 726754
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamide
CID 755801

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate (CID 644460) is methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2ccc(NC(C)=O)cc2s1.
What is the InChIKey of methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The InChIKey is TYXZJDHELRGQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-7(15)13-8-3-4-9-10(5-8)19-12(14-9)18-6-11(16)17-2/h3-5H,6H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate has a molecular weight of 296.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 644460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).