methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate

C12H12ClNO3S — CID 53360126

IUPACmethyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)CCSc2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO3S/c1-17-11(16)7-14-10(15)5-6-18-9-4-2-3-8(13)12(9)14/h2-4H,5-7H2,1H3
InChIKeyVWTSYYZBVUXRCM-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.34
Rot. Bonds2

About methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate

methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate (PubChem CID 53360126) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
PubChem CID53360126
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Namemethyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)CCSc2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO3S/c1-17-11(16)7-14-10(15)5-6-18-9-4-2-3-8(13)12(9)14/h2-4H,5-7H2,1H3
InChIKeyVWTSYYZBVUXRCM-UHFFFAOYSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
The IUPAC name of methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate (CID 53360126) is methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate.
What is the SMILES notation for methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
The canonical SMILES for methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate is COC(=O)CN1C(=O)CCSc2cccc(Cl)c21.
What is the InChIKey of methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
The InChIKey is VWTSYYZBVUXRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-17-11(16)7-14-10(15)5-6-18-9-4-2-3-8(13)12(9)14/h2-4H,5-7H2,1H3.
What are the key properties of methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate has a molecular weight of 285.75 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate is sourced from PubChem (CID 53360126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).