[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate

C27H26N2O3S2 — CID 31985817

IUPAC[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate
SMILESCC(=O)N(c1nc(COC(=O)CSc2ccc3ccccc3c2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H26N2O3S2/c1-17-11-18(2)26(19(3)12-17)29(20(4)30)27-28-23(15-34-27)14-32-25(31)16-33-24-10-9-21-7-5-6-8-22(21)13-24/h5-13,15H,14,16H2,1-4H3
InChIKeyQDJSNHFRUBBJGY-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.74
Rot. Bonds7

About [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate (PubChem CID 31985817) has the molecular formula C27H26N2O3S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate
PubChem CID31985817
Molecular FormulaC27H26N2O3S2
Molecular Weight490.65 g/mol
Exact Mass490.14
IUPAC Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate
SMILESCC(=O)N(c1nc(COC(=O)CSc2ccc3ccccc3c2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H26N2O3S2/c1-17-11-18(2)26(19(3)12-17)29(20(4)30)27-28-23(15-34-27)14-32-25(31)16-33-24-10-9-21-7-5-6-8-22(21)13-24/h5-13,15H,14,16H2,1-4H3
InChIKeyQDJSNHFRUBBJGY-UHFFFAOYSA-N
XLogP6.74
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate with MolForge

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Related Compounds

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 31986405
N-[4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8907868
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837823
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate
CID 27803264
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 8527095
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
CID 42016446
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-chlorophenyl)sulfanylacetate
CID 55308970
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 55999329
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate
CID 55375351
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
N-[4-[[4-(4-fluorobenzoyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 43023463

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate (CID 31985817) is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate is CC(=O)N(c1nc(COC(=O)CSc2ccc3ccccc3c2)cs1)c1c(C)cc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is QDJSNHFRUBBJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S2/c1-17-11-18(2)26(19(3)12-17)29(20(4)30)27-28-23(15-34-27)14-32-25(31)16-33-24-10-9-21-7-5-6-8-22(21)13-24/h5-13,15H,14,16H2,1-4H3.
What are the key properties of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate?
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 490.65 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 31985817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).