methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate

C21H16N4O5S2 — CID 22331763

IUPACmethyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)CSC3=NC(=O)C(c4ccccc4)C(=O)N3)sc2c1
InChIInChI=1S/C21H16N4O5S2/c1-30-19(29)12-7-8-13-14(9-12)32-21(22-13)23-15(26)10-31-20-24-17(27)16(18(28)25-20)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,22,23,26)(H,24,25,27,28)
InChIKeyUXFAAPWBOGYZNX-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.55
Rot. Bonds5

About methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 22331763) has the molecular formula C21H16N4O5S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID22331763
Molecular FormulaC21H16N4O5S2
Molecular Weight468.52 g/mol
Exact Mass468.06
IUPAC Namemethyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)CSC3=NC(=O)C(c4ccccc4)C(=O)N3)sc2c1
InChIInChI=1S/C21H16N4O5S2/c1-30-19(29)12-7-8-13-14(9-12)32-21(22-13)23-15(26)10-31-20-24-17(27)16(18(28)25-20)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,22,23,26)(H,24,25,27,28)
InChIKeyUXFAAPWBOGYZNX-UHFFFAOYSA-N
XLogP2.55
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 3997242
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-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 7545579
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 135439035
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate
CID 11964478
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 22331763) is methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)CSC3=NC(=O)C(c4ccccc4)C(=O)N3)sc2c1.
What is the InChIKey of methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is UXFAAPWBOGYZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S2/c1-30-19(29)12-7-8-13-14(9-12)32-21(22-13)23-15(26)10-31-20-24-17(27)16(18(28)25-20)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,22,23,26)(H,24,25,27,28).
What are the key properties of methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 468.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 22331763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).