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

C22H30N4O3S — CID 135599328

IUPAC4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1CC(C)(C)CN(C)C
InChIInChI=1S/C22H30N4O3S/c1-22(2,12-25(3)4)13-26-10-16(27)19(20(26)23)21-24-15(11-30-21)14-7-8-17(28-5)18(9-14)29-6/h7-9,11,23,27H,10,12-13H2,1-6H3/b23-20-
InChIKeyVLYWLPSBFFHLMZ-ATJXCDBQSA-N
MW430.57 g/mol
LogP3.98
Rot. Bonds8

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

4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135599328) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol
PubChem CID135599328
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1CC(C)(C)CN(C)C
InChIInChI=1S/C22H30N4O3S/c1-22(2,12-25(3)4)13-26-10-16(27)19(20(26)23)21-24-15(11-30-21)14-7-8-17(28-5)18(9-14)29-6/h7-9,11,23,27H,10,12-13H2,1-6H3/b23-20-
InChIKeyVLYWLPSBFFHLMZ-ATJXCDBQSA-N
XLogP3.98
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol (CID 135599328) is 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1CC(C)(C)CN(C)C.
What is the InChIKey of 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is VLYWLPSBFFHLMZ-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-22(2,12-25(3)4)13-26-10-16(27)19(20(26)23)21-24-15(11-30-21)14-7-8-17(28-5)18(9-14)29-6/h7-9,11,23,27H,10,12-13H2,1-6H3/b23-20-.
What are the key properties of 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol?
4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 430.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135599328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).