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

C15H13N3O2S — CID 126469635

IUPACN-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESC=CCN(C)C(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C15H13N3O2S/c1-3-8-17(2)13(19)10-9-16-15-18(14(10)20)11-6-4-5-7-12(11)21-15/h3-7,9H,1,8H2,2H3
InChIKeyWLHHJVWRDMNVAP-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.17
Rot. Bonds3

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

N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 126469635) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID126469635
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC NameN-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESC=CCN(C)C(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C15H13N3O2S/c1-3-8-17(2)13(19)10-9-16-15-18(14(10)20)11-6-4-5-7-12(11)21-15/h3-7,9H,1,8H2,2H3
InChIKeyWLHHJVWRDMNVAP-UHFFFAOYSA-N
XLogP2.17
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 126469635) is N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is C=CCN(C)C(=O)c1cnc2sc3ccccc3n2c1=O.
What is the InChIKey of N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is WLHHJVWRDMNVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-3-8-17(2)13(19)10-9-16-15-18(14(10)20)11-6-4-5-7-12(11)21-15/h3-7,9H,1,8H2,2H3.
What are the key properties of N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 299.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 126469635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).