6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one

C13H10N4O2S2 — CID 135777540

IUPAC6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1nc2ccc(/N=C/c3c(O)[nH]c(=S)[nH]c3=O)cc2s1
InChIInChI=1S/C13H10N4O2S2/c1-6-15-9-3-2-7(4-10(9)21-6)14-5-8-11(18)16-13(20)17-12(8)19/h2-5H,1H3,(H3,16,17,18,19,20)/b14-5+
InChIKeySSQHVIBKPLVZKB-LHHJGKSTSA-N
MW318.38 g/mol
LogP2.81
Rot. Bonds2

About 6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 135777540) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID135777540
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC Name6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1nc2ccc(/N=C/c3c(O)[nH]c(=S)[nH]c3=O)cc2s1
InChIInChI=1S/C13H10N4O2S2/c1-6-15-9-3-2-7(4-10(9)21-6)14-5-8-11(18)16-13(20)17-12(8)19/h2-5H,1H3,(H3,16,17,18,19,20)/b14-5+
InChIKeySSQHVIBKPLVZKB-LHHJGKSTSA-N
XLogP2.81
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 135777540) is 6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1nc2ccc(/N=C/c3c(O)[nH]c(=S)[nH]c3=O)cc2s1.
What is the InChIKey of 6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is SSQHVIBKPLVZKB-LHHJGKSTSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c1-6-15-9-3-2-7(4-10(9)21-6)14-5-8-11(18)16-13(20)17-12(8)19/h2-5H,1H3,(H3,16,17,18,19,20)/b14-5+.
What are the key properties of 6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 318.38 g/mol, XLogP of 2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 135777540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).