2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid

C12H17NO2S2 — CID 107005987

IUPAC2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid
SMILESC=CCCCCCSc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H17NO2S2/c1-2-3-4-5-6-7-16-12-13-10(9-17-12)8-11(14)15/h2,9H,1,3-8H2,(H,14,15)
InChIKeyFJRJEKXKCMIUIY-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.61
Rot. Bonds9

About 2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid

2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid (PubChem CID 107005987) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid
PubChem CID107005987
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid
SMILESC=CCCCCCSc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H17NO2S2/c1-2-3-4-5-6-7-16-12-13-10(9-17-12)8-11(14)15/h2,9H,1,3-8H2,(H,14,15)
InChIKeyFJRJEKXKCMIUIY-UHFFFAOYSA-N
XLogP3.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 103177430
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
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2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 79240903
2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 104796019
5-[[4-(carboxymethyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 62033663
2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 66139510
2-[2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708766
2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395373

Frequently Asked Questions

What is the IUPAC name of 2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid (CID 107005987) is 2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid is C=CCCCCCSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid?
The InChIKey is FJRJEKXKCMIUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-2-3-4-5-6-7-16-12-13-10(9-17-12)8-11(14)15/h2,9H,1,3-8H2,(H,14,15).
What are the key properties of 2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid?
2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid has a molecular weight of 271.41 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 107005987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).