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

C18H21N3O3S — CID 135442397

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21N3O3S/c1-11-10-25-18(20-11)16-13(22)9-21(17(16)19)7-6-12-4-5-14(23-2)15(8-12)24-3/h4-5,8,10,19,22H,6-7,9H2,1-3H3/b19-17-
InChIKeyDROUIJOARFIKIZ-ZPHPHTNESA-N
MW359.45 g/mol
LogP3.27
Rot. Bonds6

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135442397) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135442397
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21N3O3S/c1-11-10-25-18(20-11)16-13(22)9-21(17(16)19)7-6-12-4-5-14(23-2)15(8-12)24-3/h4-5,8,10,19,22H,6-7,9H2,1-3H3/b19-17-
InChIKeyDROUIJOARFIKIZ-ZPHPHTNESA-N
XLogP3.27
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.27
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-allyl-5-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4H-1,2,4-triazole-3-thiol
CID 1478843
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
5-amino-1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]-2H-pyrrol-3-one
CID 135495242
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
2-(4-(1,2-Dithiolan-3-yl)butyl)-4-(3,4-dimethoxyphenyl)thiazole
CID 44433088
Org-20241
CID 135418339
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-[4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]thiomorpholine
CID 1282304
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4755097

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135442397) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is DROUIJOARFIKIZ-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11-10-25-18(20-11)16-13(22)9-21(17(16)19)7-6-12-4-5-14(23-2)15(8-12)24-3/h4-5,8,10,19,22H,6-7,9H2,1-3H3/b19-17-.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 359.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135442397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).