5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid

C20H20N2O4S3 — CID 87746324

IUPAC5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(Sc1nc(-c2ccccc2)cs1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C20H20N2O4S3/c1-4-22(28-20-21-18(12-27-20)15-8-6-5-7-9-15)29(25,26)16-10-13(2)14(3)17(11-16)19(23)24/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyNDYPZFHLNARPBL-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.84
Rot. Bonds7

About 5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid

5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid (PubChem CID 87746324) has the molecular formula C20H20N2O4S3 and a molecular weight of 448.59 g/mol. Its IUPAC name is 5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid
PubChem CID87746324
Molecular FormulaC20H20N2O4S3
Molecular Weight448.59 g/mol
Exact Mass448.06
IUPAC Name5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(Sc1nc(-c2ccccc2)cs1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C20H20N2O4S3/c1-4-22(28-20-21-18(12-27-20)15-8-6-5-7-9-15)29(25,26)16-10-13(2)14(3)17(11-16)19(23)24/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyNDYPZFHLNARPBL-UHFFFAOYSA-N
XLogP4.84
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69235589
4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole
CID 87614230
methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
CID 87746120
N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3401404
5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236155
5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236581
5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid
CID 87745897
2-methyl-5-methylsulfonyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 55371823
3-(diethylsulfamoyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1275885
2-(2-methylphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 89470594
5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236555
4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid
CID 118293667

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid (CID 87746324) is 5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid is CCN(Sc1nc(-c2ccccc2)cs1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The InChIKey is NDYPZFHLNARPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S3/c1-4-22(28-20-21-18(12-27-20)15-8-6-5-7-9-15)29(25,26)16-10-13(2)14(3)17(11-16)19(23)24/h5-12H,4H2,1-3H3,(H,23,24).
What are the key properties of 5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid?
5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid has a molecular weight of 448.59 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 87746324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).