4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid

C17H14Cl2N2O3S2 — CID 2131674

IUPAC4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid
SMILESCCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H14Cl2N2O3S2/c1-2-21-16(14-8-3-11(18)9-15(14)19)10-25-17(21)20-12-4-6-13(7-5-12)26(22,23)24/h3-10H,2H2,1H3,(H,22,23,24)/b20-17-
InChIKeyDKINSCKCIBUEJU-JZJYNLBNSA-N
MW429.35 g/mol
LogP5.02
Rot. Bonds4

About 4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid

4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid (PubChem CID 2131674) has the molecular formula C17H14Cl2N2O3S2 and a molecular weight of 429.35 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid
PubChem CID2131674
Molecular FormulaC17H14Cl2N2O3S2
Molecular Weight429.35 g/mol
Exact Mass427.98
IUPAC Name4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid
SMILESCCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H14Cl2N2O3S2/c1-2-21-16(14-8-3-11(18)9-15(14)19)10-25-17(21)20-12-4-6-13(7-5-12)26(22,23)24/h3-10H,2H2,1H3,(H,22,23,24)/b20-17-
InChIKeyDKINSCKCIBUEJU-JZJYNLBNSA-N
XLogP5.02
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid (CID 2131674) is 4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid is CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
The InChIKey is DKINSCKCIBUEJU-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3S2/c1-2-21-16(14-8-3-11(18)9-15(14)19)10-25-17(21)20-12-4-6-13(7-5-12)26(22,23)24/h3-10H,2H2,1H3,(H,22,23,24)/b20-17-.
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid has a molecular weight of 429.35 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid is sourced from PubChem (CID 2131674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).