2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C13H14N4O3S2 — CID 4263721

IUPAC2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C1CC(=O)NC(SCC(=O)Nc2nc3c(s2)CCCC3)=N1
InChIInChI=1S/C13H14N4O3S2/c18-9-5-10(19)16-12(15-9)21-6-11(20)17-13-14-7-3-1-2-4-8(7)22-13/h1-6H2,(H,14,17,20)(H,15,16,18,19)
InChIKeyOEJKUNCDIRZQRN-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.10
Rot. Bonds3

About 2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4263721) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID4263721
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C1CC(=O)NC(SCC(=O)Nc2nc3c(s2)CCCC3)=N1
InChIInChI=1S/C13H14N4O3S2/c18-9-5-10(19)16-12(15-9)21-6-11(20)17-13-14-7-3-1-2-4-8(7)22-13/h1-6H2,(H,14,17,20)(H,15,16,18,19)
InChIKeyOEJKUNCDIRZQRN-UHFFFAOYSA-N
XLogP1.10
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402
2-(2,4-dioxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 92548275
3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 73344601
2-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 41320506
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254526
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2940142
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 30376746
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 135457138
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3212524
2-bromo-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide
CID 63678785
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 1405239

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 4263721) is 2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C1CC(=O)NC(SCC(=O)Nc2nc3c(s2)CCCC3)=N1.
What is the InChIKey of 2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is OEJKUNCDIRZQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c18-9-5-10(19)16-12(15-9)21-6-11(20)17-13-14-7-3-1-2-4-8(7)22-13/h1-6H2,(H,14,17,20)(H,15,16,18,19).
What are the key properties of 2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 338.41 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4263721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).