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

C18H21N3O3S — CID 135400766

IUPAC4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1C(C)C
InChIInChI=1S/C18H21N3O3S/c1-10(2)21-8-13(22)16(17(21)19)18-20-12(9-25-18)11-5-6-14(23-3)15(7-11)24-4/h5-7,9-10,19,22H,8H2,1-4H3/b19-17-
InChIKeyZVBKAPHAJLXCNY-ZPHPHTNESA-N
MW359.45 g/mol
LogP3.80
Rot. Bonds5

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

4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol (PubChem CID 135400766) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol
PubChem CID135400766
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1C(C)C
InChIInChI=1S/C18H21N3O3S/c1-10(2)21-8-13(22)16(17(21)19)18-20-12(9-25-18)11-5-6-14(23-3)15(7-11)24-4/h5-7,9-10,19,22H,8H2,1-4H3/b19-17-
InChIKeyZVBKAPHAJLXCNY-ZPHPHTNESA-N
XLogP3.80
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol (CID 135400766) is 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1C(C)C.
What is the InChIKey of 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol?
The InChIKey is ZVBKAPHAJLXCNY-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-10(2)21-8-13(22)16(17(21)19)18-20-12(9-25-18)11-5-6-14(23-3)15(7-11)24-4/h5-7,9-10,19,22H,8H2,1-4H3/b19-17-.
What are the key properties of 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol?
4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol has a molecular weight of 359.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-1-propan-2-yl-2H-pyrrol-3-ol is sourced from PubChem (CID 135400766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).