1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one

C22H26N4O4S — CID 135439831

IUPAC1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1CCCN1CCCC1=O
InChIInChI=1S/C22H26N4O4S/c1-29-17-7-6-14(11-18(17)30-2)15-13-31-22(24-15)20-16(27)12-26(21(20)23)10-4-9-25-8-3-5-19(25)28/h6-7,11,13,23,27H,3-5,8-10,12H2,1-2H3/b23-21-
InChIKeyJYHOHFPCMMDLNZ-LNVKXUELSA-N
MW442.54 g/mol
LogP3.40
Rot. Bonds8

About 1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one

1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one (PubChem CID 135439831) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one
PubChem CID135439831
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1CCCN1CCCC1=O
InChIInChI=1S/C22H26N4O4S/c1-29-17-7-6-14(11-18(17)30-2)15-13-31-22(24-15)20-16(27)12-26(21(20)23)10-4-9-25-8-3-5-19(25)28/h6-7,11,13,23,27H,3-5,8-10,12H2,1-2H3/b23-21-
InChIKeyJYHOHFPCMMDLNZ-LNVKXUELSA-N
XLogP3.40
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.40
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 1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one (CID 135439831) is 1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one is [H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1CCCN1CCCC1=O.
What is the InChIKey of 1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one?
The InChIKey is JYHOHFPCMMDLNZ-LNVKXUELSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-29-17-7-6-14(11-18(17)30-2)15-13-31-22(24-15)20-16(27)12-26(21(20)23)10-4-9-25-8-3-5-19(25)28/h6-7,11,13,23,27H,3-5,8-10,12H2,1-2H3/b23-21-.
What are the key properties of 1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one?
1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one has a molecular weight of 442.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 135439831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).