2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate

C18H21N2O3S- — CID 9158264

IUPAC2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate
SMILESCCc1cccc(CC)c1NC(=O)[C@H](C)c1nc(CC(=O)[O-])cs1
InChIInChI=1S/C18H22N2O3S/c1-4-12-7-6-8-13(5-2)16(12)20-17(23)11(3)18-19-14(10-24-18)9-15(21)22/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,23)(H,21,22)/p-1/t11-/m0/s1
InChIKeySHUSZHONZRSDDQ-NSHDSACASA-M
MW345.44 g/mol
LogP2.30
Rot. Bonds7

About 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate

2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate (PubChem CID 9158264) has the molecular formula C18H21N2O3S- and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate
PubChem CID9158264
Molecular FormulaC18H21N2O3S-
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate
SMILESCCc1cccc(CC)c1NC(=O)[C@H](C)c1nc(CC(=O)[O-])cs1
InChIInChI=1S/C18H22N2O3S/c1-4-12-7-6-8-13(5-2)16(12)20-17(23)11(3)18-19-14(10-24-18)9-15(21)22/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,23)(H,21,22)/p-1/t11-/m0/s1
InChIKeySHUSZHONZRSDDQ-NSHDSACASA-M
XLogP2.30
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[2-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate
CID 9158227
2-[2-[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate
CID 9158154
2-[2-[1-(2-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 16642297
2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158127
2-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 9158828
2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158170
2-[2-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9153877
2-[2-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158193
2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate
CID 9158338
N-(2,6-diethylphenyl)-2-methylpentanamide
CID 2952555
N-(3-chloro-4-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 82155229
2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158224

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate (CID 9158264) is 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate is CCc1cccc(CC)c1NC(=O)[C@H](C)c1nc(CC(=O)[O-])cs1.
What is the InChIKey of 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate?
The InChIKey is SHUSZHONZRSDDQ-NSHDSACASA-M. The full InChI is InChI=1S/C18H22N2O3S/c1-4-12-7-6-8-13(5-2)16(12)20-17(23)11(3)18-19-14(10-24-18)9-15(21)22/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,23)(H,21,22)/p-1/t11-/m0/s1.
What are the key properties of 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate?
2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate has a molecular weight of 345.44 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 9158264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).