(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate

C16H11N3O5S — CID 3524326

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H11N3O5S/c20-14-9-12(17-16-18(14)6-7-25-16)10-24-15(21)5-4-11-2-1-3-13(8-11)19(22)23/h1-9H,10H2
InChIKeyFKGSQFILYQNOPE-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.42
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 3524326) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
PubChem CID3524326
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H11N3O5S/c20-14-9-12(17-16-18(14)6-7-25-16)10-24-15(21)5-4-11-2-1-3-13(8-11)19(22)23/h1-9H,10H2
InChIKeyFKGSQFILYQNOPE-UHFFFAOYSA-N
XLogP2.42
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 3578810
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 3929183
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6251421
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2500347
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2568118
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 55443938
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate (CID 3524326) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate is O=C(C=Cc1cccc([N+](=O)[O-])c1)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is FKGSQFILYQNOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S/c20-14-9-12(17-16-18(14)6-7-25-16)10-24-15(21)5-4-11-2-1-3-13(8-11)19(22)23/h1-9H,10H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 357.35 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 3524326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).