4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C14H11N3O2S — CID 126470589

IUPAC4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESC=CCNC(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C14H11N3O2S/c1-2-7-15-12(18)9-8-16-14-17(13(9)19)10-5-3-4-6-11(10)20-14/h2-6,8H,1,7H2,(H,15,18)
InChIKeySQLTYWKAIIZPLA-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.83
Rot. Bonds3

About 4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 126470589) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID126470589
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESC=CCNC(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C14H11N3O2S/c1-2-7-15-12(18)9-8-16-14-17(13(9)19)10-5-3-4-6-11(10)20-14/h2-6,8H,1,7H2,(H,15,18)
InChIKeySQLTYWKAIIZPLA-UHFFFAOYSA-N
XLogP1.83
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 126471092
2-fluoro-N-prop-2-enylbenzamide
CID 4125319
2-methyl-6-oxo-N-prop-2-enyl-1H-pyrimidine-5-carboxamide
CID 110848195
2,3-dimethyl-N-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 99819587
1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
CID 23332794
3-amino-N-prop-2-enylnaphthalene-2-carboxamide
CID 61207809
5-amino-4-oxo-1-pentyl-N-prop-2-enylquinoline-3-carboxamide
CID 94947045
3-oxo-N-(2-phenylethyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029324
5-amino-1-(2-methoxyethyl)-4-oxo-N-prop-2-enylquinoline-3-carboxamide
CID 82212612
2,3-dihydroxy-N-prop-2-enylbenzamide
CID 67915131
2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid
CID 120525091
3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
CID 2449801

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 126470589) is 4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is C=CCNC(=O)c1cnc2sc3ccccc3n2c1=O.
What is the InChIKey of 4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is SQLTYWKAIIZPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-2-7-15-12(18)9-8-16-14-17(13(9)19)10-5-3-4-6-11(10)20-14/h2-6,8H,1,7H2,(H,15,18).
What are the key properties of 4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 285.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 126470589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).