2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine

C20H18N6O2S2 — CID 135432334

IUPAC2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1NC(N)=Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1
InChIInChI=1S/C20H18N6O2S2/c1-28-15-8-4-2-6-13(15)23-18(21)26-19-22-12(10-17(27)25-19)11-29-20-24-14-7-3-5-9-16(14)30-20/h2-10H,11H2,1H3,(H4,21,22,23,25,26,27)
InChIKeyRAGSFLFWRDMTQY-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.74
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine

2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine (PubChem CID 135432334) has the molecular formula C20H18N6O2S2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
PubChem CID135432334
Molecular FormulaC20H18N6O2S2
Molecular Weight438.54 g/mol
Exact Mass438.09
IUPAC Name2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1NC(N)=Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1
InChIInChI=1S/C20H18N6O2S2/c1-28-15-8-4-2-6-13(15)23-18(21)26-19-22-12(10-17(27)25-19)11-29-20-24-14-7-3-5-9-16(14)30-20/h2-10H,11H2,1H3,(H4,21,22,23,25,26,27)
InChIKeyRAGSFLFWRDMTQY-UHFFFAOYSA-N
XLogP3.74
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine (CID 135432334) is 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine is COc1ccccc1NC(N)=Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine?
The InChIKey is RAGSFLFWRDMTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S2/c1-28-15-8-4-2-6-13(15)23-18(21)26-19-22-12(10-17(27)25-19)11-29-20-24-14-7-3-5-9-16(14)30-20/h2-10H,11H2,1H3,(H4,21,22,23,25,26,27).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine?
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine has a molecular weight of 438.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine is sourced from PubChem (CID 135432334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).