diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate

C22H29N3O4S — CID 70506182

IUPACdiethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNCCCc1cc2c(cc1C)SC1=NCCCN12)C(=O)OCC
InChIInChI=1S/C22H29N3O4S/c1-4-28-20(26)17(21(27)29-5-2)14-23-9-6-8-16-13-18-19(12-15(16)3)30-22-24-10-7-11-25(18)22/h12-14,23H,4-11H2,1-3H3
InChIKeyYPEFEFVXAXHHDN-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.20
Rot. Bonds9

About diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate

diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate (PubChem CID 70506182) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate
PubChem CID70506182
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Namediethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNCCCc1cc2c(cc1C)SC1=NCCCN12)C(=O)OCC
InChIInChI=1S/C22H29N3O4S/c1-4-28-20(26)17(21(27)29-5-2)14-23-9-6-8-16-13-18-19(12-15(16)3)30-22-24-10-7-11-25(18)22/h12-14,23H,4-11H2,1-3H3
InChIKeyYPEFEFVXAXHHDN-UHFFFAOYSA-N
XLogP3.20
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate (CID 70506182) is diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate is CCOC(=O)C(=CNCCCc1cc2c(cc1C)SC1=NCCCN12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate?
The InChIKey is YPEFEFVXAXHHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-28-20(26)17(21(27)29-5-2)14-23-9-6-8-16-13-18-19(12-15(16)3)30-22-24-10-7-11-25(18)22/h12-14,23H,4-11H2,1-3H3.
What are the key properties of diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate?
diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate has a molecular weight of 431.56 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate is sourced from PubChem (CID 70506182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).