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

C20H25N3O4S — CID 13338591

IUPACdiethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc2c(cc1CC)SC1=NCCCN12)C(=O)OCC
InChIInChI=1S/C20H25N3O4S/c1-4-13-10-17-16(23-9-7-8-21-20(23)28-17)11-15(13)22-12-14(18(24)26-5-2)19(25)27-6-3/h10-12,22H,4-9H2,1-3H3
InChIKeyPUDPNUJOQAVFND-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.34
Rot. Bonds7

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

diethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (PubChem CID 13338591) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is diethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
PubChem CID13338591
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namediethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc2c(cc1CC)SC1=NCCCN12)C(=O)OCC
InChIInChI=1S/C20H25N3O4S/c1-4-13-10-17-16(23-9-7-8-21-20(23)28-17)11-15(13)22-12-14(18(24)26-5-2)19(25)27-6-3/h10-12,22H,4-9H2,1-3H3
InChIKeyPUDPNUJOQAVFND-UHFFFAOYSA-N
XLogP3.34
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (CID 13338591) is diethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc2c(cc1CC)SC1=NCCCN12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The InChIKey is PUDPNUJOQAVFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-13-10-17-16(23-9-7-8-21-20(23)28-17)11-15(13)22-12-14(18(24)26-5-2)19(25)27-6-3/h10-12,22H,4-9H2,1-3H3.
What are the key properties of diethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
diethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate has a molecular weight of 403.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(8-ethyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 13338591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).