diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate

C16H18N2O4S — CID 58678039

IUPACdiethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2sc(C)nc2c1)C(=O)OCC
InChIInChI=1S/C16H18N2O4S/c1-4-21-15(19)12(16(20)22-5-2)9-17-11-6-7-14-13(8-11)18-10(3)23-14/h6-9,17H,4-5H2,1-3H3
InChIKeyMWKVUXHJZSAQTN-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.03
Rot. Bonds6

About diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate

diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate (PubChem CID 58678039) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
PubChem CID58678039
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namediethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2sc(C)nc2c1)C(=O)OCC
InChIInChI=1S/C16H18N2O4S/c1-4-21-15(19)12(16(20)22-5-2)9-17-11-6-7-14-13(8-11)18-10(3)23-14/h6-9,17H,4-5H2,1-3H3
InChIKeyMWKVUXHJZSAQTN-UHFFFAOYSA-N
XLogP3.03
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.03
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'}

Analyze diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
CID 16639528
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate
CID 172703933
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
CID 15050596
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
2-methyl-N-propyl-1,3-benzothiazol-5-amine
CID 82672114
3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 110442147
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate (CID 58678039) is diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc2sc(C)nc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate?
The InChIKey is MWKVUXHJZSAQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-4-21-15(19)12(16(20)22-5-2)9-17-11-6-7-14-13(8-11)18-10(3)23-14/h6-9,17H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate?
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate has a molecular weight of 334.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 58678039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).