2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide

C14H14N2OS3 — CID 43368678

IUPAC2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide
SMILESCc1nc2c(cc(OCC(C)C(N)=S)c3ccsc32)s1
InChIInChI=1S/C14H14N2OS3/c1-7(14(15)18)6-17-10-5-11-12(16-8(2)20-11)13-9(10)3-4-19-13/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyTXMCIWMCGAPNCW-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.12
Rot. Bonds4

About 2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide

2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide (PubChem CID 43368678) has the molecular formula C14H14N2OS3 and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide.

Molecular Properties

Compound Name2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide
PubChem CID43368678
Molecular FormulaC14H14N2OS3
Molecular Weight322.48 g/mol
Exact Mass322.03
IUPAC Name2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide
SMILESCc1nc2c(cc(OCC(C)C(N)=S)c3ccsc32)s1
InChIInChI=1S/C14H14N2OS3/c1-7(14(15)18)6-17-10-5-11-12(16-8(2)20-11)13-9(10)3-4-19-13/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyTXMCIWMCGAPNCW-UHFFFAOYSA-N
XLogP4.12
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide?
The IUPAC name of 2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide (CID 43368678) is 2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide.
What is the SMILES notation for 2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide?
The canonical SMILES for 2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide is Cc1nc2c(cc(OCC(C)C(N)=S)c3ccsc32)s1.
What is the InChIKey of 2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide?
The InChIKey is TXMCIWMCGAPNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS3/c1-7(14(15)18)6-17-10-5-11-12(16-8(2)20-11)13-9(10)3-4-19-13/h3-5,7H,6H2,1-2H3,(H2,15,18).
What are the key properties of 2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide?
2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide has a molecular weight of 322.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanethioamide is sourced from PubChem (CID 43368678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).