5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid

C19H16N2O4S2 — CID 175456518

IUPAC5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)N(c1ccccc1C=Cc1ccccc1)c1scnc1C(=O)O
InChIInChI=1S/C19H16N2O4S2/c1-27(24,25)21(18-17(19(22)23)20-13-26-18)16-10-6-5-9-15(16)12-11-14-7-3-2-4-8-14/h2-13H,1H3,(H,22,23)
InChIKeyRYUWFTORFOIPIS-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.11
Rot. Bonds6

About 5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid

5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid (PubChem CID 175456518) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid
PubChem CID175456518
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)N(c1ccccc1C=Cc1ccccc1)c1scnc1C(=O)O
InChIInChI=1S/C19H16N2O4S2/c1-27(24,25)21(18-17(19(22)23)20-13-26-18)16-10-6-5-9-15(16)12-11-14-7-3-2-4-8-14/h2-13H,1H3,(H,22,23)
InChIKeyRYUWFTORFOIPIS-UHFFFAOYSA-N
XLogP4.11
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid
CID 174437108
3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid
CID 23061534
5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
CID 174798240
5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
CID 175298288
5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
CID 175456506
stilbene;sulfuric acid
CID 67612140
acetic acid;stilbene
CID 172803728
2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol
CID 174746341
2-[2-(2-phenylethenyl)phenyl]but-2-enoic acid
CID 67279232
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
1-ethyl-2-[(Z)-2-phenylethenyl]benzene
CID 142017215
2-(N-methylsulfonylanilino)thiophene-3-carboxylic acid
CID 121016259

Frequently Asked Questions

What is the IUPAC name of 5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid (CID 175456518) is 5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid is CS(=O)(=O)N(c1ccccc1C=Cc1ccccc1)c1scnc1C(=O)O.
What is the InChIKey of 5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RYUWFTORFOIPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c1-27(24,25)21(18-17(19(22)23)20-13-26-18)16-10-6-5-9-15(16)12-11-14-7-3-2-4-8-14/h2-13H,1H3,(H,22,23).
What are the key properties of 5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid?
5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175456518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).