N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide

C14H14N4OS3 — CID 1220427

IUPACN-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nnc(CSc2nc3ccccc3s2)s1
InChIInChI=1S/C14H14N4OS3/c1-3-18(9(2)19)13-17-16-12(22-13)8-20-14-15-10-6-4-5-7-11(10)21-14/h4-7H,3,8H2,1-2H3
InChIKeyWXEMVCFQYCHUOI-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.81
Rot. Bonds5

About N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide

N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide (PubChem CID 1220427) has the molecular formula C14H14N4OS3 and a molecular weight of 350.49 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide
PubChem CID1220427
Molecular FormulaC14H14N4OS3
Molecular Weight350.49 g/mol
Exact Mass350.03
IUPAC NameN-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nnc(CSc2nc3ccccc3s2)s1
InChIInChI=1S/C14H14N4OS3/c1-3-18(9(2)19)13-17-16-12(22-13)8-20-14-15-10-6-4-5-7-11(10)21-14/h4-7H,3,8H2,1-2H3
InChIKeyWXEMVCFQYCHUOI-UHFFFAOYSA-N
XLogP3.81
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide (CID 1220427) is N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide is CCN(C(C)=O)c1nnc(CSc2nc3ccccc3s2)s1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide?
The InChIKey is WXEMVCFQYCHUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS3/c1-3-18(9(2)19)13-17-16-12(22-13)8-20-14-15-10-6-4-5-7-11(10)21-14/h4-7H,3,8H2,1-2H3.
What are the key properties of N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide?
N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide has a molecular weight of 350.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylacetamide is sourced from PubChem (CID 1220427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).