N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide

C16H16N2O4S3 — CID 110393844

IUPACN-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)NCc2nc(-c3ccc(O)c(O)c3)cs2)s1
InChIInChI=1S/C16H16N2O4S3/c1-2-11-4-6-16(24-11)25(21,22)17-8-15-18-12(9-23-15)10-3-5-13(19)14(20)7-10/h3-7,9,17,19-20H,2,8H2,1H3
InChIKeyUZOITTKZGIZRPG-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.32
Rot. Bonds6

About N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide

N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide (PubChem CID 110393844) has the molecular formula C16H16N2O4S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide
PubChem CID110393844
Molecular FormulaC16H16N2O4S3
Molecular Weight396.52 g/mol
Exact Mass396.03
IUPAC NameN-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)NCc2nc(-c3ccc(O)c(O)c3)cs2)s1
InChIInChI=1S/C16H16N2O4S3/c1-2-11-4-6-16(24-11)25(21,22)17-8-15-18-12(9-23-15)10-3-5-13(19)14(20)7-10/h3-7,9,17,19-20H,2,8H2,1H3
InChIKeyUZOITTKZGIZRPG-UHFFFAOYSA-N
XLogP3.32
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 110393835
3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide
CID 110393855
5-ethyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]thiophene-2-sulfonamide
CID 23603449
5-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide
CID 110322885
5-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]thiophene-2-sulfonamide
CID 110714698
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-ethylthiophene-2-sulfonamide
CID 110717928
2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 110393799
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide
CID 110393760
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110393720
5-ethyl-N-(2-oxopropyl)thiophene-2-sulfonamide
CID 64994375
5-ethyl-N-(2-methylprop-2-enyl)thiophene-2-sulfonamide
CID 114616513
5-ethyl-N-(3-ethyl-2-hydroxypentyl)thiophene-2-sulfonamide
CID 103835206

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide?
The IUPAC name of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide (CID 110393844) is N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide.
What is the SMILES notation for N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide?
The canonical SMILES for N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide is CCc1ccc(S(=O)(=O)NCc2nc(-c3ccc(O)c(O)c3)cs2)s1.
What is the InChIKey of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide?
The InChIKey is UZOITTKZGIZRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S3/c1-2-11-4-6-16(24-11)25(21,22)17-8-15-18-12(9-23-15)10-3-5-13(19)14(20)7-10/h3-7,9,17,19-20H,2,8H2,1H3.
What are the key properties of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide?
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide has a molecular weight of 396.52 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide is sourced from PubChem (CID 110393844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).