2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide

C21H17ClN6O2S2 — CID 4693217

IUPAC2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
SMILESNc1cc(=O)nc(SCC(=O)Nc2ccc3c(c2)N2CCN=C2S3)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN6O2S2/c22-12-1-4-14(5-2-12)28-17(23)10-18(29)26-21(28)31-11-19(30)25-13-3-6-16-15(9-13)27-8-7-24-20(27)32-16/h1-6,9-10H,7-8,11,23H2,(H,25,30)
InChIKeyWSWIXULHPBFAGV-UHFFFAOYSA-N
MW484.99 g/mol
LogP3.48
Rot. Bonds5

About 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide

2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide (PubChem CID 4693217) has the molecular formula C21H17ClN6O2S2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide.

Molecular Properties

Compound Name2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
PubChem CID4693217
Molecular FormulaC21H17ClN6O2S2
Molecular Weight484.99 g/mol
Exact Mass484.05
IUPAC Name2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
SMILESNc1cc(=O)nc(SCC(=O)Nc2ccc3c(c2)N2CCN=C2S3)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN6O2S2/c22-12-1-4-14(5-2-12)28-17(23)10-18(29)26-21(28)31-11-19(30)25-13-3-6-16-15(9-13)27-8-7-24-20(27)32-16/h1-6,9-10H,7-8,11,23H2,(H,25,30)
InChIKeyWSWIXULHPBFAGV-UHFFFAOYSA-N
XLogP3.48
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
The IUPAC name of 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide (CID 4693217) is 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide.
What is the SMILES notation for 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
The canonical SMILES for 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide is Nc1cc(=O)nc(SCC(=O)Nc2ccc3c(c2)N2CCN=C2S3)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
The InChIKey is WSWIXULHPBFAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2S2/c22-12-1-4-14(5-2-12)28-17(23)10-18(29)26-21(28)31-11-19(30)25-13-3-6-16-15(9-13)27-8-7-24-20(27)32-16/h1-6,9-10H,7-8,11,23H2,(H,25,30).
What are the key properties of 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide has a molecular weight of 484.99 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide is sourced from PubChem (CID 4693217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).