diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate

C18H20N2O6S — CID 2727425

IUPACdiethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc2ccc(C(=O)OCC)cc2s1)C(=O)OCC
InChIInChI=1S/C18H20N2O6S/c1-4-24-15(21)11-7-8-13-14(9-11)27-18(20-13)19-10-12(16(22)25-5-2)17(23)26-6-3/h7-10H,4-6H2,1-3H3,(H,19,20)
InChIKeyNKHCUONHZNDVKC-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.89
Rot. Bonds8

About diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate

diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate (PubChem CID 2727425) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate
PubChem CID2727425
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Namediethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc2ccc(C(=O)OCC)cc2s1)C(=O)OCC
InChIInChI=1S/C18H20N2O6S/c1-4-24-15(21)11-7-8-13-14(9-11)27-18(20-13)19-10-12(16(22)25-5-2)17(23)26-6-3/h7-10H,4-6H2,1-3H3,(H,19,20)
InChIKeyNKHCUONHZNDVKC-UHFFFAOYSA-N
XLogP2.89
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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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Related Compounds

CID 601008
CID 601008
CID 66740
CID 66740
CID 829035
CID 829035
CID 739515
CID 739515
CID 4988879
CID 4988879
CID 629191
CID 629191
CID 3668243
CID 3668243
CID 4118650
CID 4118650
CID 7110073
CID 7110073
CID 12006093
CID 12006093
CID 3147262
CID 3147262
CID 4416330
CID 4416330

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate (CID 2727425) is diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1nc2ccc(C(=O)OCC)cc2s1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate?
The InChIKey is NKHCUONHZNDVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-4-24-15(21)11-7-8-13-14(9-11)27-18(20-13)19-10-12(16(22)25-5-2)17(23)26-6-3/h7-10H,4-6H2,1-3H3,(H,19,20).
What are the key properties of diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate?
diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate has a molecular weight of 392.43 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 2727425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).