2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid

C11H13NO2S2 — CID 104804187

IUPAC2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid
SMILESCC#CCCSc1nc(C)c(CC(=O)O)s1
InChIInChI=1S/C11H13NO2S2/c1-3-4-5-6-15-11-12-8(2)9(16-11)7-10(13)14/h5-7H2,1-2H3,(H,13,14)
InChIKeyLPJHGUJBAJCEBD-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.58
Rot. Bonds5

About 2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid

2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid (PubChem CID 104804187) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid
PubChem CID104804187
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid
SMILESCC#CCCSc1nc(C)c(CC(=O)O)s1
InChIInChI=1S/C11H13NO2S2/c1-3-4-5-6-15-11-12-8(2)9(16-11)7-10(13)14/h5-7H2,1-2H3,(H,13,14)
InChIKeyLPJHGUJBAJCEBD-UHFFFAOYSA-N
XLogP2.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 60890315
2-[2-(3-imidazol-1-ylpropylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 61494530
2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 80664564
2-[4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
CID 28782193
2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 79629848
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-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43352602
2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 102939372

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid?
The IUPAC name of 2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid (CID 104804187) is 2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid is CC#CCCSc1nc(C)c(CC(=O)O)s1.
What is the InChIKey of 2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid?
The InChIKey is LPJHGUJBAJCEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-3-4-5-6-15-11-12-8(2)9(16-11)7-10(13)14/h5-7H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid?
2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid has a molecular weight of 255.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid is sourced from PubChem (CID 104804187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).