N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide

C22H19N5O2S2 — CID 4077267

IUPACN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(=O)n(-c2ccccc2)c(SCC(=O)Nc2ccc3c(c2)N2CCN=C2S3)n1
InChIInChI=1S/C22H19N5O2S2/c1-14-11-20(29)27(16-5-3-2-4-6-16)22(24-14)30-13-19(28)25-15-7-8-18-17(12-15)26-10-9-23-21(26)31-18/h2-8,11-12H,9-10,13H2,1H3,(H,25,28)
InChIKeyQBAHSYLQHFSNFT-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.55
Rot. Bonds5

About N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide

N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 4077267) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
PubChem CID4077267
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC NameN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(=O)n(-c2ccccc2)c(SCC(=O)Nc2ccc3c(c2)N2CCN=C2S3)n1
InChIInChI=1S/C22H19N5O2S2/c1-14-11-20(29)27(16-5-3-2-4-6-16)22(24-14)30-13-19(28)25-15-7-8-18-17(12-15)26-10-9-23-21(26)31-18/h2-8,11-12H,9-10,13H2,1H3,(H,25,28)
InChIKeyQBAHSYLQHFSNFT-UHFFFAOYSA-N
XLogP3.55
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide (CID 4077267) is N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(=O)n(-c2ccccc2)c(SCC(=O)Nc2ccc3c(c2)N2CCN=C2S3)n1.
What is the InChIKey of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is QBAHSYLQHFSNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-14-11-20(29)27(16-5-3-2-4-6-16)22(24-14)30-13-19(28)25-15-7-8-18-17(12-15)26-10-9-23-21(26)31-18/h2-8,11-12H,9-10,13H2,1H3,(H,25,28).
What are the key properties of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 449.56 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4077267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).