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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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).