4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide

C22H22N4O5S2 — CID 135415542

IUPAC4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H22N4O5S2/c1-30-18-8-5-14(9-19(18)31-2)16-12-32-22(25-16)20-17(27)11-26(21(20)23)10-13-3-6-15(7-4-13)33(24,28)29/h3-9,12,23,27H,10-11H2,1-2H3,(H2,24,28,29)/b23-21-
InChIKeyCKTBIEHLRRJKOL-LNVKXUELSA-N
MW486.58 g/mol
LogP3.24
Rot. Bonds7

About 4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide

4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide (PubChem CID 135415542) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide
PubChem CID135415542
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Name4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H22N4O5S2/c1-30-18-8-5-14(9-19(18)31-2)16-12-32-22(25-16)20-17(27)11-26(21(20)23)10-13-3-6-15(7-4-13)33(24,28)29/h3-9,12,23,27H,10-11H2,1-2H3,(H2,24,28,29)/b23-21-
InChIKeyCKTBIEHLRRJKOL-LNVKXUELSA-N
XLogP3.24
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]ethanesulfonamide
CID 7119083
N-(2-(2-(3,4-dimethoxyphenyl)thiazol-4-yl)ethyl)propane-1-sulfonamide
CID 7119084
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537289
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methyl-thiophene-2-carboxamidine
CID 44363891
5-amino-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-dihydro-3H-pyrrol-3-one
CID 135439831
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrol-3-ol
CID 135442397
5-amino-1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]-2H-pyrrol-3-one
CID 135495242
5-amino-4-(4-(3,4-dimethoxyphenyl)thiazol-2-yl)-1-isopropyl-1H-pyrrol-3(2H)-one
CID 135400766
4-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-benzothiophen-3-yl)-1,3-thiazol-2-amine
CID 145962309
4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol
CID 135599328
4-({(E)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl}amino)benzenesulfonamide
CID 1916616
Cambridge id 5624351
CID 3326450

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide (CID 135415542) is 4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide is [H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide?
The InChIKey is CKTBIEHLRRJKOL-LNVKXUELSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-30-18-8-5-14(9-19(18)31-2)16-12-32-22(25-16)20-17(27)11-26(21(20)23)10-13-3-6-15(7-4-13)33(24,28)29/h3-9,12,23,27H,10-11H2,1-2H3,(H2,24,28,29)/b23-21-.
What are the key properties of 4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide?
4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide has a molecular weight of 486.58 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 135415542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).