2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide

C15H14N4O3S2 — CID 1213543

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
SMILESCOc1cc(OC)nc(NC(=O)CSc2nc3ccccc3s2)n1
InChIInChI=1S/C15H14N4O3S2/c1-21-12-7-13(22-2)19-14(18-12)17-11(20)8-23-15-16-9-5-3-4-6-10(9)24-15/h3-7H,8H2,1-2H3,(H,17,18,19,20)
InChIKeyOGWNEFVNNBKELE-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.83
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide (PubChem CID 1213543) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
PubChem CID1213543
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
SMILESCOc1cc(OC)nc(NC(=O)CSc2nc3ccccc3s2)n1
InChIInChI=1S/C15H14N4O3S2/c1-21-12-7-13(22-2)19-14(18-12)17-11(20)8-23-15-16-9-5-3-4-6-10(9)24-15/h3-7H,8H2,1-2H3,(H,17,18,19,20)
InChIKeyOGWNEFVNNBKELE-UHFFFAOYSA-N
XLogP2.83
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide (CID 1213543) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide is COc1cc(OC)nc(NC(=O)CSc2nc3ccccc3s2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide?
The InChIKey is OGWNEFVNNBKELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-21-12-7-13(22-2)19-14(18-12)17-11(20)8-23-15-16-9-5-3-4-6-10(9)24-15/h3-7H,8H2,1-2H3,(H,17,18,19,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide has a molecular weight of 362.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide is sourced from PubChem (CID 1213543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).