2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide

C14H11N5O4S2 — CID 135847282

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H11N5O4S2/c20-10(6-24-14-16-8-3-1-2-4-9(8)25-14)19-15-5-7-11(21)17-13(23)18-12(7)22/h1-5H,6H2,(H,19,20)(H3,17,18,21,22,23)/b15-5+
InChIKeySJNXVGQNHPTHSP-PJQLUOCWSA-N
MW377.41 g/mol
LogP0.62
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide (PubChem CID 135847282) has the molecular formula C14H11N5O4S2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide
PubChem CID135847282
Molecular FormulaC14H11N5O4S2
Molecular Weight377.41 g/mol
Exact Mass377.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H11N5O4S2/c20-10(6-24-14-16-8-3-1-2-4-9(8)25-14)19-15-5-7-11(21)17-13(23)18-12(7)22/h1-5H,6H2,(H,19,20)(H3,17,18,21,22,23)/b15-5+
InChIKeySJNXVGQNHPTHSP-PJQLUOCWSA-N
XLogP0.62
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6877463
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193
2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 6863562
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 5424329
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6886252
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136803625

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide (CID 135847282) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide?
The InChIKey is SJNXVGQNHPTHSP-PJQLUOCWSA-N. The full InChI is InChI=1S/C14H11N5O4S2/c20-10(6-24-14-16-8-3-1-2-4-9(8)25-14)19-15-5-7-11(21)17-13(23)18-12(7)22/h1-5H,6H2,(H,19,20)(H3,17,18,21,22,23)/b15-5+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide has a molecular weight of 377.41 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 135847282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).