4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid

C22H14N2O5S2 — CID 57020558

IUPAC4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
SMILESO=C(O)C(=C(Cc1ccsc1)C(=O)c1ccc2c(c1)OCO2)c1ccc2nsnc2c1
InChIInChI=1S/C22H14N2O5S2/c25-21(14-2-4-18-19(9-14)29-11-28-18)15(7-12-5-6-30-10-12)20(22(26)27)13-1-3-16-17(8-13)24-31-23-16/h1-6,8-10H,7,11H2,(H,26,27)
InChIKeyRAERTYVQKUCBSB-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.45
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid

4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid (PubChem CID 57020558) has the molecular formula C22H14N2O5S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
PubChem CID57020558
Molecular FormulaC22H14N2O5S2
Molecular Weight450.50 g/mol
Exact Mass450.03
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
SMILESO=C(O)C(=C(Cc1ccsc1)C(=O)c1ccc2c(c1)OCO2)c1ccc2nsnc2c1
InChIInChI=1S/C22H14N2O5S2/c25-21(14-2-4-18-19(9-14)29-11-28-18)15(7-12-5-6-30-10-12)20(22(26)27)13-1-3-16-17(8-13)24-31-23-16/h1-6,8-10H,7,11H2,(H,26,27)
InChIKeyRAERTYVQKUCBSB-UHFFFAOYSA-N
XLogP4.45
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.45
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

(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
CID 10173856
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid
CID 57153525
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 56995470
(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
CID 10502742
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid
CID 57086183
sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705837
(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 10503929
2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid
CID 73412305
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
CID 10152810
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid
CID 57325007
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
CID 74953225
2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid
CID 73412295

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid (CID 57020558) is 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid is O=C(O)C(=C(Cc1ccsc1)C(=O)c1ccc2c(c1)OCO2)c1ccc2nsnc2c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid?
The InChIKey is RAERTYVQKUCBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5S2/c25-21(14-2-4-18-19(9-14)29-11-28-18)15(7-12-5-6-30-10-12)20(22(26)27)13-1-3-16-17(8-13)24-31-23-16/h1-6,8-10H,7,11H2,(H,26,27).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid?
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid has a molecular weight of 450.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid is sourced from PubChem (CID 57020558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).