methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate

C9H7ClN2O2S — CID 84728269

IUPACmethyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)sc2cc1N
InChIInChI=1S/C9H7ClN2O2S/c1-14-8(13)4-2-6-7(3-5(4)11)15-9(10)12-6/h2-3H,11H2,1H3
InChIKeyJLRWTWQKRWIAQU-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.32
Rot. Bonds1

About methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate

methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate (PubChem CID 84728269) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate
PubChem CID84728269
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Namemethyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)sc2cc1N
InChIInChI=1S/C9H7ClN2O2S/c1-14-8(13)4-2-6-7(3-5(4)11)15-9(10)12-6/h2-3H,11H2,1H3
InChIKeyJLRWTWQKRWIAQU-UHFFFAOYSA-N
XLogP2.32
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate (CID 84728269) is methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate is COC(=O)c1cc2nc(Cl)sc2cc1N.
What is the InChIKey of methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate?
The InChIKey is JLRWTWQKRWIAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-14-8(13)4-2-6-7(3-5(4)11)15-9(10)12-6/h2-3H,11H2,1H3.
What are the key properties of methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate?
methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate has a molecular weight of 242.69 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 84728269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).