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

C19H23N3O4S — CID 13338595

IUPACdiethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(C)c1ccc2c(c1)N1CCCN=C1S2)C(=O)OCC
InChIInChI=1S/C19H23N3O4S/c1-4-25-17(23)14(18(24)26-5-2)12-21(3)13-7-8-16-15(11-13)22-10-6-9-20-19(22)27-16/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeySNQCYGBSJUXDCS-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.80
Rot. Bonds6

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

diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate (PubChem CID 13338595) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate
PubChem CID13338595
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Namediethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(C)c1ccc2c(c1)N1CCCN=C1S2)C(=O)OCC
InChIInChI=1S/C19H23N3O4S/c1-4-25-17(23)14(18(24)26-5-2)12-21(3)13-7-8-16-15(11-13)22-10-6-9-20-19(22)27-16/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeySNQCYGBSJUXDCS-UHFFFAOYSA-N
XLogP2.80
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
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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Related Compounds

diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate
CID 2138685
Methyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 6625369
ethyl 4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 695623
Ethyl 2-hydroxy-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 135491546
Ethyl 8-fluoro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 21827378
Ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 11140758
Ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 10064526
Diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
CID 12874003
Diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate
CID 12874028
Diethyl 2-[(2,3-dihydroimidazo[2,1-b]benzothiazol-6-yl)aminomethylene]propanedioate
CID 12892053
Diethyl 2-[(2,3-dihydroimidazo[2,1-b]benzothiazol-7-ylamino)methylene]propanedioate
CID 12892054
Diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
CID 12892056

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate (CID 13338595) is diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate is CCOC(=O)C(=CN(C)c1ccc2c(c1)N1CCCN=C1S2)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate?
The InChIKey is SNQCYGBSJUXDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-25-17(23)14(18(24)26-5-2)12-21(3)13-7-8-16-15(11-13)22-10-6-9-20-19(22)27-16/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate?
diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate has a molecular weight of 389.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate is sourced from PubChem (CID 13338595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).