ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate

C12H14ClNO2S — CID 10826019

IUPACethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2c1SCCN2C
InChIInChI=1S/C12H14ClNO2S/c1-3-16-12(15)9-6-8(13)7-10-11(9)17-5-4-14(10)2/h6-7H,3-5H2,1-2H3
InChIKeyYIONVFNQHFLDOP-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.06
Rot. Bonds2

About ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate

ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate (PubChem CID 10826019) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate
PubChem CID10826019
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Nameethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2c1SCCN2C
InChIInChI=1S/C12H14ClNO2S/c1-3-16-12(15)9-6-8(13)7-10-11(9)17-5-4-14(10)2/h6-7H,3-5H2,1-2H3
InChIKeyYIONVFNQHFLDOP-UHFFFAOYSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate?
The IUPAC name of ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate (CID 10826019) is ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate is CCOC(=O)c1cc(Cl)cc2c1SCCN2C.
What is the InChIKey of ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate?
The InChIKey is YIONVFNQHFLDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-3-16-12(15)9-6-8(13)7-10-11(9)17-5-4-14(10)2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate?
ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate has a molecular weight of 271.77 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzothiazine-8-carboxylate is sourced from PubChem (CID 10826019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).