ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate

C16H26N2O4S2 — CID 123454709

IUPACethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(=O)CC(NS(=O)C(C)(C)C)C(C)C)n1
InChIInChI=1S/C16H26N2O4S2/c1-7-22-15(20)12-9-23-14(17-12)13(19)8-11(10(2)3)18-24(21)16(4,5)6/h9-11,18H,7-8H2,1-6H3
InChIKeyXVECWBSWUOGVDY-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.97
Rot. Bonds8

About ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate (PubChem CID 123454709) has the molecular formula C16H26N2O4S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
PubChem CID123454709
Molecular FormulaC16H26N2O4S2
Molecular Weight374.53 g/mol
Exact Mass374.13
IUPAC Nameethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(=O)CC(NS(=O)C(C)(C)C)C(C)C)n1
InChIInChI=1S/C16H26N2O4S2/c1-7-22-15(20)12-9-23-14(17-12)13(19)8-11(10(2)3)18-24(21)16(4,5)6/h9-11,18H,7-8H2,1-6H3
InChIKeyXVECWBSWUOGVDY-UHFFFAOYSA-N
XLogP2.97
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate
CID 10272579
ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697900
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698275
ethyl 2-ethynyl-1,3-thiazole-4-carboxylate;rubidium(1+)
CID 59110522
ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
CID 119887590
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
CID 58391058
ethyl 4-(2-ethoxy-2-oxoethanimidoyl)-1,3-thiazole-2-carboxylate
CID 153379175
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate (CID 123454709) is ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(=O)CC(NS(=O)C(C)(C)C)C(C)C)n1.
What is the InChIKey of ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XVECWBSWUOGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S2/c1-7-22-15(20)12-9-23-14(17-12)13(19)8-11(10(2)3)18-24(21)16(4,5)6/h9-11,18H,7-8H2,1-6H3.
What are the key properties of ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123454709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).