(2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone

C13H14N2OS2 — CID 900717

IUPAC(2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone
SMILESCc1nc2ccc(C(=O)N3CCSCC3)cc2s1
InChIInChI=1S/C13H14N2OS2/c1-9-14-11-3-2-10(8-12(11)18-9)13(16)15-4-6-17-7-5-15/h2-3,8H,4-7H2,1H3
InChIKeyTZSMHMUFVDSYBR-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.79
Rot. Bonds1

About (2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone

(2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone (PubChem CID 900717) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone
PubChem CID900717
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name(2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone
SMILESCc1nc2ccc(C(=O)N3CCSCC3)cc2s1
InChIInChI=1S/C13H14N2OS2/c1-9-14-11-3-2-10(8-12(11)18-9)13(16)15-4-6-17-7-5-15/h2-3,8H,4-7H2,1H3
InChIKeyTZSMHMUFVDSYBR-UHFFFAOYSA-N
XLogP2.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone (CID 900717) is (2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone is Cc1nc2ccc(C(=O)N3CCSCC3)cc2s1.
What is the InChIKey of (2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone?
The InChIKey is TZSMHMUFVDSYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-9-14-11-3-2-10(8-12(11)18-9)13(16)15-4-6-17-7-5-15/h2-3,8H,4-7H2,1H3.
What are the key properties of (2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone?
(2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone has a molecular weight of 278.40 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzothiazol-6-yl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 900717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).