dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate

C12H10ClN3O4S — CID 168569373

IUPACdimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Cl)ccc2nsnc12)C(=O)OC
InChIInChI=1S/C12H10ClN3O4S/c1-19-9(17)5-8(12(18)20-2)14-10-6(13)3-4-7-11(10)16-21-15-7/h3-5,14H,1-2H3/b8-5+
InChIKeyOYVDJKMEJPGVPA-VMPITWQZSA-N
MW327.75 g/mol
LogP1.99
Rot. Bonds4

About dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate

dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate (PubChem CID 168569373) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate
PubChem CID168569373
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC Namedimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Cl)ccc2nsnc12)C(=O)OC
InChIInChI=1S/C12H10ClN3O4S/c1-19-9(17)5-8(12(18)20-2)14-10-6(13)3-4-7-11(10)16-21-15-7/h3-5,14H,1-2H3/b8-5+
InChIKeyOYVDJKMEJPGVPA-VMPITWQZSA-N
XLogP1.99
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate
CID 168568282
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 17335822
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65476115
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide
CID 17274505
(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
CID 107567148
2,5-dichloro-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)benzamide
CID 17274617
(E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid
CID 103252294
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzamide
CID 6471882
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-propan-2-yloxybenzamide
CID 3163998

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate (CID 168569373) is dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1c(Cl)ccc2nsnc12)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate?
The InChIKey is OYVDJKMEJPGVPA-VMPITWQZSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c1-19-9(17)5-8(12(18)20-2)14-10-6(13)3-4-7-11(10)16-21-15-7/h3-5,14H,1-2H3/b8-5+.
What are the key properties of dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate has a molecular weight of 327.75 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate is sourced from PubChem (CID 168569373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).