6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C26H28N4O3S — CID 23828577

IUPAC6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CCCN2CCCC2=O)cc1C
InChIInChI=1S/C26H28N4O3S/c1-17-6-8-20(13-18(17)2)27-26-30(12-4-11-29-10-3-5-25(29)32)22(16-34-26)19-7-9-23-21(14-19)28-24(31)15-33-23/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3,(H,28,31)/b27-26-
InChIKeyPNZWZTFBWREJPR-RQZHXJHFSA-N
MW476.60 g/mol
LogP4.41
Rot. Bonds6

About 6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23828577) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23828577
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CCCN2CCCC2=O)cc1C
InChIInChI=1S/C26H28N4O3S/c1-17-6-8-20(13-18(17)2)27-26-30(12-4-11-29-10-3-5-25(29)32)22(16-34-26)19-7-9-23-21(14-19)28-24(31)15-33-23/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3,(H,28,31)/b27-26-
InChIKeyPNZWZTFBWREJPR-RQZHXJHFSA-N
XLogP4.41
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23857312
6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966477
6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989451
6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23789928
6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23907076
1-[3-[2-(2,6-dimethylphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
CID 23992378
6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23794285
1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
CID 23798927
1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
CID 23795975
6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23739058
N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 4969245
6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23960054

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23828577) is 6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CCCN2CCCC2=O)cc1C.
What is the InChIKey of 6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PNZWZTFBWREJPR-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-17-6-8-20(13-18(17)2)27-26-30(12-4-11-29-10-3-5-25(29)32)22(16-34-26)19-7-9-23-21(14-19)28-24(31)15-33-23/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3,(H,28,31)/b27-26-.
What are the key properties of 6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 476.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23828577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).