diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate

C15H15ClN2O4S — CID 165344061

IUPACdiethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc2c(Cl)cccc2s1)C(=O)OCC
InChIInChI=1S/C15H15ClN2O4S/c1-3-21-13(19)9(14(20)22-4-2)8-17-15-18-12-10(16)6-5-7-11(12)23-15/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyMENUAJXVVLSXRR-UHFFFAOYSA-N
MW354.82 g/mol
LogP3.37
Rot. Bonds6

About diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate

diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate (PubChem CID 165344061) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate
PubChem CID165344061
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Namediethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc2c(Cl)cccc2s1)C(=O)OCC
InChIInChI=1S/C15H15ClN2O4S/c1-3-21-13(19)9(14(20)22-4-2)8-17-15-18-12-10(16)6-5-7-11(12)23-15/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyMENUAJXVVLSXRR-UHFFFAOYSA-N
XLogP3.37
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 3626917
diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate
CID 172703933
N-(4-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4563812
(4-chloro-1,3-benzothiazol-2-yl)hydrazine
CID 2049837
2-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 5185443
N-(4-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 42732995
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate
CID 2779387
N-(4-chloro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 3575126
1-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
CID 46193181
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254503
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate (CID 165344061) is diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1nc2c(Cl)cccc2s1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate?
The InChIKey is MENUAJXVVLSXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-3-21-13(19)9(14(20)22-4-2)8-17-15-18-12-10(16)6-5-7-11(12)23-15/h5-8H,3-4H2,1-2H3,(H,17,18).
What are the key properties of diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate?
diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate has a molecular weight of 354.82 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 165344061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).