N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C18H17N3O2S2 — CID 22575223

IUPACN-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)c1
InChIInChI=1S/C18H17N3O2S2/c1-24-12-6-4-5-11(9-12)20-16(22)13-10-19-18-21(17(13)23)14-7-2-3-8-15(14)25-18/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,22)
InChIKeyGTITVHKFEWBEOW-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.61
Rot. Bonds3

About N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 22575223) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID22575223
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC NameN-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)c1
InChIInChI=1S/C18H17N3O2S2/c1-24-12-6-4-5-11(9-12)20-16(22)13-10-19-18-21(17(13)23)14-7-2-3-8-15(14)25-18/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,22)
InChIKeyGTITVHKFEWBEOW-UHFFFAOYSA-N
XLogP3.61
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 22575223) is N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CSc1cccc(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is GTITVHKFEWBEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-24-12-6-4-5-11(9-12)20-16(22)13-10-19-18-21(17(13)23)14-7-2-3-8-15(14)25-18/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,22).
What are the key properties of N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 371.49 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 22575223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).