(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

C23H13N3O7S — CID 55313384

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCc1csc2nc(COC(=O)c3ccc4c(c3[N+](=O)[O-])C(=O)c3ccccc3C4=O)cc(=O)n12
InChIInChI=1S/C23H13N3O7S/c1-11-10-34-23-24-12(8-17(27)25(11)23)9-33-22(30)16-7-6-15-18(19(16)26(31)32)21(29)14-5-3-2-4-13(14)20(15)28/h2-8,10H,9H2,1H3
InChIKeyBQHYNVXMAKNVGU-UHFFFAOYSA-N
MW475.44 g/mol
LogP3.11
Rot. Bonds4

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55313384) has the molecular formula C23H13N3O7S and a molecular weight of 475.44 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID55313384
Molecular FormulaC23H13N3O7S
Molecular Weight475.44 g/mol
Exact Mass475.05
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCc1csc2nc(COC(=O)c3ccc4c(c3[N+](=O)[O-])C(=O)c3ccccc3C4=O)cc(=O)n12
InChIInChI=1S/C23H13N3O7S/c1-11-10-34-23-24-12(8-17(27)25(11)23)9-33-22(30)16-7-6-15-18(19(16)26(31)32)21(29)14-5-3-2-4-13(14)20(15)28/h2-8,10H,9H2,1H3
InChIKeyBQHYNVXMAKNVGU-UHFFFAOYSA-N
XLogP3.11
TPSA137.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55478912
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
CID 55385559
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate
CID 47004267
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzothiophene-2-carboxylate
CID 7887441
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methoxy-3-nitrobenzoate
CID 7785892
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645402
(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3468193
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355820
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4-dimethylbenzoate
CID 7382179

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 55313384) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is Cc1csc2nc(COC(=O)c3ccc4c(c3[N+](=O)[O-])C(=O)c3ccccc3C4=O)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is BQHYNVXMAKNVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N3O7S/c1-11-10-34-23-24-12(8-17(27)25(11)23)9-33-22(30)16-7-6-15-18(19(16)26(31)32)21(29)14-5-3-2-4-13(14)20(15)28/h2-8,10H,9H2,1H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 475.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55313384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).