1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

C25H29N3OS — CID 23992378

IUPAC1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
SMILESCc1ccc(-c2cs/c(=N\c3c(C)cccc3C)n2CCCN2CCCC2=O)cc1
InChIInChI=1S/C25H29N3OS/c1-18-10-12-21(13-11-18)22-17-30-25(26-24-19(2)7-4-8-20(24)3)28(22)16-6-15-27-14-5-9-23(27)29/h4,7-8,10-13,17H,5-6,9,14-16H2,1-3H3/b26-25-
InChIKeyBMWZMCTYCVCXCT-QPLCGJKRSA-N
MW419.59 g/mol
LogP5.39
Rot. Bonds6

About 1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (PubChem CID 23992378) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
PubChem CID23992378
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
SMILESCc1ccc(-c2cs/c(=N\c3c(C)cccc3C)n2CCCN2CCCC2=O)cc1
InChIInChI=1S/C25H29N3OS/c1-18-10-12-21(13-11-18)22-17-30-25(26-24-19(2)7-4-8-20(24)3)28(22)16-6-15-27-14-5-9-23(27)29/h4,7-8,10-13,17H,5-6,9,14-16H2,1-3H3/b26-25-
InChIKeyBMWZMCTYCVCXCT-QPLCGJKRSA-N
XLogP5.39
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (CID 23992378) is 1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is Cc1ccc(-c2cs/c(=N\c3c(C)cccc3C)n2CCCN2CCCC2=O)cc1.
What is the InChIKey of 1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The InChIKey is BMWZMCTYCVCXCT-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-18-10-12-21(13-11-18)22-17-30-25(26-24-19(2)7-4-8-20(24)3)28(22)16-6-15-27-14-5-9-23(27)29/h4,7-8,10-13,17H,5-6,9,14-16H2,1-3H3/b26-25-.
What are the key properties of 1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one has a molecular weight of 419.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 23992378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).