diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate

C22H29N3O4S — CID 13338592

IUPACdiethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(C)(C)C)cc2c1SC1=NCCCN12)C(=O)OCC
InChIInChI=1S/C22H29N3O4S/c1-6-28-19(26)15(20(27)29-7-2)13-24-16-11-14(22(3,4)5)12-17-18(16)30-21-23-9-8-10-25(17)21/h11-13,24H,6-10H2,1-5H3
InChIKeySZHUMHPNWZJVOC-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.08
Rot. Bonds6

About diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate

diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate (PubChem CID 13338592) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate
PubChem CID13338592
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Namediethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(C)(C)C)cc2c1SC1=NCCCN12)C(=O)OCC
InChIInChI=1S/C22H29N3O4S/c1-6-28-19(26)15(20(27)29-7-2)13-24-16-11-14(22(3,4)5)12-17-18(16)30-21-23-9-8-10-25(17)21/h11-13,24H,6-10H2,1-5H3
InChIKeySZHUMHPNWZJVOC-UHFFFAOYSA-N
XLogP4.08
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.08
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-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate (CID 13338592) is diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C(C)(C)C)cc2c1SC1=NCCCN12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate?
The InChIKey is SZHUMHPNWZJVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-6-28-19(26)15(20(27)29-7-2)13-24-16-11-14(22(3,4)5)12-17-18(16)30-21-23-9-8-10-25(17)21/h11-13,24H,6-10H2,1-5H3.
What are the key properties of diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate?
diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate has a molecular weight of 431.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(7-tert-butyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-9-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 13338592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).