(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate

C19H13N3O6S — CID 7355820

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1csc2nc(COC(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc(=O)n12
InChIInChI=1S/C19H13N3O6S/c1-11-10-29-19-20-13(8-17(23)21(11)19)9-27-18(24)16-7-6-15(28-16)12-2-4-14(5-3-12)22(25)26/h2-8,10H,9H2,1H3
InChIKeyOWOFNLZLBVRRIX-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.59
Rot. Bonds5

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7355820) has the molecular formula C19H13N3O6S and a molecular weight of 411.40 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7355820
Molecular FormulaC19H13N3O6S
Molecular Weight411.40 g/mol
Exact Mass411.05
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1csc2nc(COC(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc(=O)n12
InChIInChI=1S/C19H13N3O6S/c1-11-10-29-19-20-13(8-17(23)21(11)19)9-27-18(24)16-7-6-15(28-16)12-2-4-14(5-3-12)22(25)26/h2-8,10H,9H2,1H3
InChIKeyOWOFNLZLBVRRIX-UHFFFAOYSA-N
XLogP3.59
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate (CID 7355820) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate is Cc1csc2nc(COC(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is OWOFNLZLBVRRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O6S/c1-11-10-29-19-20-13(8-17(23)21(11)19)9-27-18(24)16-7-6-15(28-16)12-2-4-14(5-3-12)22(25)26/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 5-(4-nitrophenyl)furan-2-carboxylate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 411.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7355820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).