4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole

C18H19NO3S3 — CID 87614230

IUPAC4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole
SMILESCCc1ccc(S(=O)(=O)O)cc1.CSc1nc(-c2ccccc2)cs1
InChIInChI=1S/C10H9NS2.C8H10O3S/c1-12-10-11-9(7-13-10)8-5-3-2-4-6-8;1-2-7-3-5-8(6-4-7)12(9,10)11/h2-7H,1H3;3-6H,2H2,1H3,(H,9,10,11)
InChIKeyXBCDEROOIIJOFZ-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.03
Rot. Bonds4

About 4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole

4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole (PubChem CID 87614230) has the molecular formula C18H19NO3S3 and a molecular weight of 393.56 g/mol. Its IUPAC name is 4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole
PubChem CID87614230
Molecular FormulaC18H19NO3S3
Molecular Weight393.56 g/mol
Exact Mass393.05
IUPAC Name4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole
SMILESCCc1ccc(S(=O)(=O)O)cc1.CSc1nc(-c2ccccc2)cs1
InChIInChI=1S/C10H9NS2.C8H10O3S/c1-12-10-11-9(7-13-10)8-5-3-2-4-6-8;1-2-7-3-5-8(6-4-7)12(9,10)11/h2-7H,1H3;3-6H,2H2,1H3,(H,9,10,11)
InChIKeyXBCDEROOIIJOFZ-UHFFFAOYSA-N
XLogP5.03
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid
CID 118293667
2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole
CID 21435671
2-(4-ethylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 43951133
4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
CID 88812082
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 3308072
5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 87746324
2-(methylsulfonylmethyl)-4-phenyl-1,3-thiazole
CID 66972700
4-(4-ethylphenyl)-2-methyl-1,3-thiazole
CID 19240269
1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63523872
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]aniline
CID 60707173
N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3401404
2-(benzenesulfonylmethyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 167827153

Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole?
The IUPAC name of 4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole (CID 87614230) is 4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole.
What is the SMILES notation for 4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole?
The canonical SMILES for 4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole is CCc1ccc(S(=O)(=O)O)cc1.CSc1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole?
The InChIKey is XBCDEROOIIJOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS2.C8H10O3S/c1-12-10-11-9(7-13-10)8-5-3-2-4-6-8;1-2-7-3-5-8(6-4-7)12(9,10)11/h2-7H,1H3;3-6H,2H2,1H3,(H,9,10,11).
What are the key properties of 4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole?
4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole has a molecular weight of 393.56 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole is sourced from PubChem (CID 87614230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).