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

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
6-Benzothiazolecarboxylic acid, 2-amino-
CID 66740
2-Aminobenzothiazole deriv., 2
CID 829035
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate
CID 629191
Methyl 2-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3668243
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 7110073
Methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 12006093
2-Methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate
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).