(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate

C15H11N3O5S2 — CID 7361738

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O5S2/c1-24-12-3-2-9(6-11(12)18(21)22)14(20)23-8-10-7-13(19)17-4-5-25-15(17)16-10/h2-7H,8H2,1H3
InChIKeyYRCLXZJSTYEHKJ-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.74
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7361738) has the molecular formula C15H11N3O5S2 and a molecular weight of 377.40 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7361738
Molecular FormulaC15H11N3O5S2
Molecular Weight377.40 g/mol
Exact Mass377.01
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O5S2/c1-24-12-3-2-9(6-11(12)18(21)22)14(20)23-8-10-7-13(19)17-4-5-25-15(17)16-10/h2-7H,8H2,1H3
InChIKeyYRCLXZJSTYEHKJ-UHFFFAOYSA-N
XLogP2.74
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604025
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274928
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790
7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2500347
(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630410
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 7891322

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate (CID 7361738) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1[N+](=O)[O-].
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is YRCLXZJSTYEHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S2/c1-24-12-3-2-9(6-11(12)18(21)22)14(20)23-8-10-7-13(19)17-4-5-25-15(17)16-10/h2-7H,8H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 377.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7361738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).