(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate

C18H11N3O5S — CID 2376027

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate
SMILESO=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11N3O5S/c22-16-9-12(19-18-20(16)14-6-1-2-7-15(14)27-18)10-26-17(23)11-4-3-5-13(8-11)21(24)25/h1-9H,10H2
InChIKeyBNUFDKMAKKTYLA-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.17
Rot. Bonds4

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate (PubChem CID 2376027) has the molecular formula C18H11N3O5S and a molecular weight of 381.37 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate
PubChem CID2376027
Molecular FormulaC18H11N3O5S
Molecular Weight381.37 g/mol
Exact Mass381.04
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate
SMILESO=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11N3O5S/c22-16-9-12(19-18-20(16)14-6-1-2-7-15(14)27-18)10-26-17(23)11-4-3-5-13(8-11)21(24)25/h1-9H,10H2
InChIKeyBNUFDKMAKKTYLA-UHFFFAOYSA-N
XLogP3.17
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 4830525
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate
CID 2486597
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4881874
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 2448495
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 4881859
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 42900956
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2467432
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42900615
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate
CID 47004267
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate
CID 20946285

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate?
The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate (CID 2376027) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate is O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate?
The InChIKey is BNUFDKMAKKTYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O5S/c22-16-9-12(19-18-20(16)14-6-1-2-7-15(14)27-18)10-26-17(23)11-4-3-5-13(8-11)21(24)25/h1-9H,10H2.
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate has a molecular weight of 381.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate is sourced from PubChem (CID 2376027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).