2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C15H11N5O2S2 — CID 135544724

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESNc1cc(=O)[nH]c(SCc2cc(=O)n3c(n2)sc2ccccc23)n1
InChIInChI=1S/C15H11N5O2S2/c16-11-6-12(21)19-14(18-11)23-7-8-5-13(22)20-9-3-1-2-4-10(9)24-15(20)17-8/h1-6H,7H2,(H3,16,18,19,21)
InChIKeyVKBUAIIUFBCOET-UHFFFAOYSA-N
MW357.42 g/mol
LogP1.87
Rot. Bonds3

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 135544724) has the molecular formula C15H11N5O2S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID135544724
Molecular FormulaC15H11N5O2S2
Molecular Weight357.42 g/mol
Exact Mass357.04
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESNc1cc(=O)[nH]c(SCc2cc(=O)n3c(n2)sc2ccccc23)n1
InChIInChI=1S/C15H11N5O2S2/c16-11-6-12(21)19-14(18-11)23-7-8-5-13(22)20-9-3-1-2-4-10(9)24-15(20)17-8/h1-6H,7H2,(H3,16,18,19,21)
InChIKeyVKBUAIIUFBCOET-UHFFFAOYSA-N
XLogP1.87
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one with MolForge

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Related Compounds

N-(4-oxo-1,3-thiazol-2-yl)phenothiazine-10-carboxamide
CID 135449225
N-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-propenamide
CID 830668
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2642676
S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3245907
4-Hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-2-one
CID 135473079
N-(4-oxo-1,3-thiazolidin-2-ylidene)phenothiazine-10-carboxamide
CID 135399084
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767827
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 135519923
2-Chloromethyl-9-thia-1,4a-diaza-fluoren-4-one
CID 2111478
N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-1H-pyridine-3-carboxamide
CID 2475852
(Z)-S-(2-((3-ethylbenzo[d]thiazol-2(3H)-ylidene)amino)-2-oxoethyl) ethanethioate
CID 3237316
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 3239004

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 135544724) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is Nc1cc(=O)[nH]c(SCc2cc(=O)n3c(n2)sc2ccccc23)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is VKBUAIIUFBCOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2S2/c16-11-6-12(21)19-14(18-11)23-7-8-5-13(22)20-9-3-1-2-4-10(9)24-15(20)17-8/h1-6H,7H2,(H3,16,18,19,21).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 357.42 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 135544724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).