ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate

C17H11Cl2N3O4S — CID 54613402

IUPACethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1nc2sc3cc(Cl)c(Cl)cc3n2c(=O)c1C#N
InChIInChI=1S/C17H11Cl2N3O4S/c1-3-26-16(25)13(7(2)23)14-8(6-20)15(24)22-11-4-9(18)10(19)5-12(11)27-17(22)21-14/h4-5,13H,3H2,1-2H3
InChIKeyHIXCJZNKCLSFHD-UHFFFAOYSA-N
MW424.27 g/mol
LogP3.32
Rot. Bonds4

About ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate

ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate (PubChem CID 54613402) has the molecular formula C17H11Cl2N3O4S and a molecular weight of 424.27 g/mol. Its IUPAC name is ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate
PubChem CID54613402
Molecular FormulaC17H11Cl2N3O4S
Molecular Weight424.27 g/mol
Exact Mass422.98
IUPAC Nameethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1nc2sc3cc(Cl)c(Cl)cc3n2c(=O)c1C#N
InChIInChI=1S/C17H11Cl2N3O4S/c1-3-26-16(25)13(7(2)23)14-8(6-20)15(24)22-11-4-9(18)10(19)5-12(11)27-17(22)21-14/h4-5,13H,3H2,1-2H3
InChIKeyHIXCJZNKCLSFHD-UHFFFAOYSA-N
XLogP3.32
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate (CID 54613402) is ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)c1nc2sc3cc(Cl)c(Cl)cc3n2c(=O)c1C#N.
What is the InChIKey of ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate?
The InChIKey is HIXCJZNKCLSFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O4S/c1-3-26-16(25)13(7(2)23)14-8(6-20)15(24)22-11-4-9(18)10(19)5-12(11)27-17(22)21-14/h4-5,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate?
ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate has a molecular weight of 424.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 54613402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).