3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one

C15H15ClN2O2S2 — CID 55590079

IUPAC3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCC(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H15ClN2O2S2/c1-10-9-22-15(20)17(10)5-4-14(19)18-6-7-21-13-3-2-11(16)8-12(13)18/h2-3,8-9H,4-7H2,1H3
InChIKeyVMLCSIZRUOZPMB-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.40
Rot. Bonds3

About 3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one

3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 55590079) has the molecular formula C15H15ClN2O2S2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
PubChem CID55590079
Molecular FormulaC15H15ClN2O2S2
Molecular Weight354.88 g/mol
Exact Mass354.03
IUPAC Name3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCC(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H15ClN2O2S2/c1-10-9-22-15(20)17(10)5-4-14(19)18-6-7-21-13-3-2-11(16)8-12(13)18/h2-3,8-9H,4-7H2,1H3
InChIKeyVMLCSIZRUOZPMB-UHFFFAOYSA-N
XLogP3.40
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one (CID 55590079) is 3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one is Cc1csc(=O)n1CCC(=O)N1CCSc2ccc(Cl)cc21.
What is the InChIKey of 3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is VMLCSIZRUOZPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S2/c1-10-9-22-15(20)17(10)5-4-14(19)18-6-7-21-13-3-2-11(16)8-12(13)18/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one?
3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 354.88 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 55590079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).