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

C22H20ClN3O3S — CID 135495242

IUPAC1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-28-18-8-5-14(9-19(18)29-2)16-12-30-22(25-16)20-17(27)11-26(21(20)24)10-13-3-6-15(23)7-4-13/h3-9,12,24,27H,10-11H2,1-2H3/b24-21-
InChIKeyWLPZCHGTZJUZJI-FLFQWRMESA-N
MW441.94 g/mol
LogP5.24
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135495242) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
PubChem CID135495242
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-28-18-8-5-14(9-19(18)29-2)16-12-30-22(25-16)20-17(27)11-26(21(20)24)10-13-3-6-15(23)7-4-13/h3-9,12,24,27H,10-11H2,1-2H3/b24-21-
InChIKeyWLPZCHGTZJUZJI-FLFQWRMESA-N
XLogP5.24
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methyl-thiophene-2-carboxamidine
CID 44363891
1-{2-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-3-methoxy-benzyl}-azocane
CID 44402597
4-[2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenol
CID 118728575
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-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrrol-3-one
CID 135510249
4-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]methyl]benzenesulfonamide
CID 135415542
5-amino-4-(4-(3,4-dimethoxyphenyl)thiazol-2-yl)-1-isopropyl-1H-pyrrol-3(2H)-one
CID 135400766
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol
CID 135432550
4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 142727017
4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol
CID 135599328
Cambridge id 5617478
CID 1352025

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (CID 135495242) is 1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is WLPZCHGTZJUZJI-FLFQWRMESA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-28-18-8-5-14(9-19(18)29-2)16-12-30-22(25-16)20-17(27)11-26(21(20)24)10-13-3-6-15(23)7-4-13/h3-9,12,24,27H,10-11H2,1-2H3/b24-21-.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 441.94 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135495242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).