2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide

C24H24ClN3O2S — CID 71958394

IUPAC2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
SMILESCc1s/c(=N\C(=O)c2ccccc2Cl)n(Cc2ccccc2C(=O)N2CCCC2)c1C
InChIInChI=1S/C24H24ClN3O2S/c1-16-17(2)31-24(26-22(29)20-11-5-6-12-21(20)25)28(16)15-18-9-3-4-10-19(18)23(30)27-13-7-8-14-27/h3-6,9-12H,7-8,13-15H2,1-2H3/b26-24-
InChIKeyGQAZWCQRAKDKRK-LCUIJRPUSA-N
MW454.00 g/mol
LogP4.85
Rot. Bonds4

About 2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide

2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide (PubChem CID 71958394) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is 2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
PubChem CID71958394
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
SMILESCc1s/c(=N\C(=O)c2ccccc2Cl)n(Cc2ccccc2C(=O)N2CCCC2)c1C
InChIInChI=1S/C24H24ClN3O2S/c1-16-17(2)31-24(26-22(29)20-11-5-6-12-21(20)25)28(16)15-18-9-3-4-10-19(18)23(30)27-13-7-8-14-27/h3-6,9-12H,7-8,13-15H2,1-2H3/b26-24-
InChIKeyGQAZWCQRAKDKRK-LCUIJRPUSA-N
XLogP4.85
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.85
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 2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide (CID 71958394) is 2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide is Cc1s/c(=N\C(=O)c2ccccc2Cl)n(Cc2ccccc2C(=O)N2CCCC2)c1C.
What is the InChIKey of 2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is GQAZWCQRAKDKRK-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-16-17(2)31-24(26-22(29)20-11-5-6-12-21(20)25)28(16)15-18-9-3-4-10-19(18)23(30)27-13-7-8-14-27/h3-6,9-12H,7-8,13-15H2,1-2H3/b26-24-.
What are the key properties of 2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 454.00 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4,5-dimethyl-3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 71958394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).