2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C13H9N5OS3 — CID 24685503

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESNc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1
InChIInChI=1S/C13H9N5OS3/c14-11-16-17-13(22-11)20-6-7-5-10(19)18-8-3-1-2-4-9(8)21-12(18)15-7/h1-5H,6H2,(H2,14,16)
InChIKeyYNSJTHRVXGVXEB-UHFFFAOYSA-N
MW347.45 g/mol
LogP2.64
Rot. Bonds3

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 24685503) has the molecular formula C13H9N5OS3 and a molecular weight of 347.45 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID24685503
Molecular FormulaC13H9N5OS3
Molecular Weight347.45 g/mol
Exact Mass347.00
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESNc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1
InChIInChI=1S/C13H9N5OS3/c14-11-16-17-13(22-11)20-6-7-5-10(19)18-8-3-1-2-4-9(8)21-12(18)15-7/h1-5H,6H2,(H2,14,16)
InChIKeyYNSJTHRVXGVXEB-UHFFFAOYSA-N
XLogP2.64
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 24685503) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is Nc1nnc(SCc2cc(=O)n3c(n2)sc2ccccc23)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is YNSJTHRVXGVXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS3/c14-11-16-17-13(22-11)20-6-7-5-10(19)18-8-3-1-2-4-9(8)21-12(18)15-7/h1-5H,6H2,(H2,14,16).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 347.45 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 24685503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).