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

C15H14N4O3S2 — CID 3997242

IUPACN-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCC1C(=O)N=C(SCC(=O)Nc2nc3ccccc3s2)NC1=O
InChIInChI=1S/C15H14N4O3S2/c1-2-8-12(21)18-14(19-13(8)22)23-7-11(20)17-15-16-9-5-3-4-6-10(9)24-15/h3-6,8H,2,7H2,1H3,(H,16,17,20)(H,18,19,21,22)
InChIKeyJPNGUJNPFXFWDV-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.01
Rot. Bonds4

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

N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3997242) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3997242
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCC1C(=O)N=C(SCC(=O)Nc2nc3ccccc3s2)NC1=O
InChIInChI=1S/C15H14N4O3S2/c1-2-8-12(21)18-14(19-13(8)22)23-7-11(20)17-15-16-9-5-3-4-6-10(9)24-15/h3-6,8H,2,7H2,1H3,(H,16,17,20)(H,18,19,21,22)
InChIKeyJPNGUJNPFXFWDV-UHFFFAOYSA-N
XLogP2.01
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.01
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

N-(1,3-benzothiazol-2-yl)-2-[[(5R)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 7098288
methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 22331763
N-(1,3-benzothiazol-2-yl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684404
N-(1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6411115
N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2223582
N-(1,3-benzothiazol-2-yl)-2-(3-hydroxyphenyl)sulfanylacetamide
CID 104590379
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136685221
2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2211311
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 8571610
N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide
CID 78496396
N-(1,3-benzothiazol-2-yl)-2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303237

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 3997242) is N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCC1C(=O)N=C(SCC(=O)Nc2nc3ccccc3s2)NC1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is JPNGUJNPFXFWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-2-8-12(21)18-14(19-13(8)22)23-7-11(20)17-15-16-9-5-3-4-6-10(9)24-15/h3-6,8H,2,7H2,1H3,(H,16,17,20)(H,18,19,21,22).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 362.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3997242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).