(5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone

C12H11ClN2OS2 — CID 127046821

IUPAC(5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone
SMILESO=C(c1nc2cc(Cl)ccc2s1)N1CCSCC1
InChIInChI=1S/C12H11ClN2OS2/c13-8-1-2-10-9(7-8)14-11(18-10)12(16)15-3-5-17-6-4-15/h1-2,7H,3-6H2
InChIKeyHSBFEUVVDVHZEG-UHFFFAOYSA-N
MW298.82 g/mol
LogP3.14
Rot. Bonds1

About (5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone

(5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone (PubChem CID 127046821) has the molecular formula C12H11ClN2OS2 and a molecular weight of 298.82 g/mol. Its IUPAC name is (5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone
PubChem CID127046821
Molecular FormulaC12H11ClN2OS2
Molecular Weight298.82 g/mol
Exact Mass298.00
IUPAC Name(5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone
SMILESO=C(c1nc2cc(Cl)ccc2s1)N1CCSCC1
InChIInChI=1S/C12H11ClN2OS2/c13-8-1-2-10-9(7-8)14-11(18-10)12(16)15-3-5-17-6-4-15/h1-2,7H,3-6H2
InChIKeyHSBFEUVVDVHZEG-UHFFFAOYSA-N
XLogP3.14
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone (CID 127046821) is (5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone is O=C(c1nc2cc(Cl)ccc2s1)N1CCSCC1.
What is the InChIKey of (5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone?
The InChIKey is HSBFEUVVDVHZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS2/c13-8-1-2-10-9(7-8)14-11(18-10)12(16)15-3-5-17-6-4-15/h1-2,7H,3-6H2.
What are the key properties of (5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone?
(5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone has a molecular weight of 298.82 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-benzothiazol-2-yl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 127046821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).