2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

C12H17NO4S2 — CID 79629848

IUPAC2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCOC(=O)C(C)(C)CSc1nc(C)c(CC(=O)O)s1
InChIInChI=1S/C12H17NO4S2/c1-7-8(5-9(14)15)19-11(13-7)18-6-12(2,3)10(16)17-4/h5-6H2,1-4H3,(H,14,15)
InChIKeyMUZDKHVIKMFMGU-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.37
Rot. Bonds6

About 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 79629848) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID79629848
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Name2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCOC(=O)C(C)(C)CSc1nc(C)c(CC(=O)O)s1
InChIInChI=1S/C12H17NO4S2/c1-7-8(5-9(14)15)19-11(13-7)18-6-12(2,3)10(16)17-4/h5-6H2,1-4H3,(H,14,15)
InChIKeyMUZDKHVIKMFMGU-UHFFFAOYSA-N
XLogP2.37
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid with MolForge

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Related Compounds

2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43352602
methyl 2,2-dimethyl-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoate
CID 79629528
2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 65272168
2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid
CID 104804187
2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352546
2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43169938
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352580
2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 102939372
2-[4-methyl-2-(2-methylbutan-2-yl)-1,3-thiazol-5-yl]acetic acid
CID 82155435
2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43110631
2-[4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
CID 28782193

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 79629848) is 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is COC(=O)C(C)(C)CSc1nc(C)c(CC(=O)O)s1.
What is the InChIKey of 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is MUZDKHVIKMFMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-7-8(5-9(14)15)19-11(13-7)18-6-12(2,3)10(16)17-4/h5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 303.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 79629848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).