(4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one

C18H21N3O4S — CID 135872935

IUPAC(4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one
SMILES[H]/N=C1C(=C2\NC(c3ccc(OC)c(OC)c3)=CS2)/CC(=O)N/1CCOC
InChIInChI=1S/C18H21N3O4S/c1-23-7-6-21-16(22)9-12(17(21)19)18-20-13(10-26-18)11-4-5-14(24-2)15(8-11)25-3/h4-5,8,10,19-20H,6-7,9H2,1-3H3/b18-12+,19-17-
InChIKeyCXCORJLXPDPENG-LFQOXGNUSA-N
MW375.45 g/mol
LogP2.41
Rot. Bonds6

About (4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one

(4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 135872935) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is (4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID135872935
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name(4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one
SMILES[H]/N=C1C(=C2\NC(c3ccc(OC)c(OC)c3)=CS2)/CC(=O)N/1CCOC
InChIInChI=1S/C18H21N3O4S/c1-23-7-6-21-16(22)9-12(17(21)19)18-20-13(10-26-18)11-4-5-14(24-2)15(8-11)25-3/h4-5,8,10,19-20H,6-7,9H2,1-3H3/b18-12+,19-17-
InChIKeyCXCORJLXPDPENG-LFQOXGNUSA-N
XLogP2.41
TPSA83.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.41
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 (4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one (CID 135872935) is (4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one is [H]/N=C1C(=C2\NC(c3ccc(OC)c(OC)c3)=CS2)/CC(=O)N/1CCOC.
What is the InChIKey of (4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is CXCORJLXPDPENG-LFQOXGNUSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-23-7-6-21-16(22)9-12(17(21)19)18-20-13(10-26-18)11-4-5-14(24-2)15(8-11)25-3/h4-5,8,10,19-20H,6-7,9H2,1-3H3/b18-12+,19-17-.
What are the key properties of (4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one?
(4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 375.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 135872935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).