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

C17H15ClN2O3S2 — CID 44621322

IUPAC4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid
SMILESCCn1c(-c2ccccc2Cl)cs/c1=N\c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H15ClN2O3S2/c1-2-20-16(14-5-3-4-6-15(14)18)11-24-17(20)19-12-7-9-13(10-8-12)25(21,22)23/h3-11H,2H2,1H3,(H,21,22,23)/b19-17-
InChIKeyOSKCBELXNDCKBY-ZPHPHTNESA-N
MW394.91 g/mol
LogP4.37
Rot. Bonds4

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

4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid (PubChem CID 44621322) has the molecular formula C17H15ClN2O3S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid
PubChem CID44621322
Molecular FormulaC17H15ClN2O3S2
Molecular Weight394.91 g/mol
Exact Mass394.02
IUPAC Name4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid
SMILESCCn1c(-c2ccccc2Cl)cs/c1=N\c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H15ClN2O3S2/c1-2-20-16(14-5-3-4-6-15(14)18)11-24-17(20)19-12-7-9-13(10-8-12)25(21,22)23/h3-11H,2H2,1H3,(H,21,22,23)/b19-17-
InChIKeyOSKCBELXNDCKBY-ZPHPHTNESA-N
XLogP4.37
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.37
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-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
The IUPAC name of 4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid (CID 44621322) is 4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid is CCn1c(-c2ccccc2Cl)cs/c1=N\c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
The InChIKey is OSKCBELXNDCKBY-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H15ClN2O3S2/c1-2-20-16(14-5-3-4-6-15(14)18)11-24-17(20)19-12-7-9-13(10-8-12)25(21,22)23/h3-11H,2H2,1H3,(H,21,22,23)/b19-17-.
What are the key properties of 4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid has a molecular weight of 394.91 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid is sourced from PubChem (CID 44621322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).