(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone

C17H13ClN2O2S2 — CID 112822241

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(-c2nc(C(=O)N3CCSc4ccc(Cl)cc43)cs2)o1
InChIInChI=1S/C17H13ClN2O2S2/c1-10-2-4-14(22-10)16-19-12(9-24-16)17(21)20-6-7-23-15-5-3-11(18)8-13(15)20/h2-5,8-9H,6-7H2,1H3
InChIKeyPOCICUZJAXMGDB-UHFFFAOYSA-N
MW376.89 g/mol
LogP5.12
Rot. Bonds2

About (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone (PubChem CID 112822241) has the molecular formula C17H13ClN2O2S2 and a molecular weight of 376.89 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
PubChem CID112822241
Molecular FormulaC17H13ClN2O2S2
Molecular Weight376.89 g/mol
Exact Mass376.01
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(-c2nc(C(=O)N3CCSc4ccc(Cl)cc43)cs2)o1
InChIInChI=1S/C17H13ClN2O2S2/c1-10-2-4-14(22-10)16-19-12(9-24-16)17(21)20-6-7-23-15-5-3-11(18)8-13(15)20/h2-5,8-9H,6-7H2,1H3
InChIKeyPOCICUZJAXMGDB-UHFFFAOYSA-N
XLogP5.12
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone (CID 112822241) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone is Cc1ccc(-c2nc(C(=O)N3CCSc4ccc(Cl)cc43)cs2)o1.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone?
The InChIKey is POCICUZJAXMGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S2/c1-10-2-4-14(22-10)16-19-12(9-24-16)17(21)20-6-7-23-15-5-3-11(18)8-13(15)20/h2-5,8-9H,6-7H2,1H3.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone has a molecular weight of 376.89 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 112822241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).