2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid

C11H13NO2S2 — CID 114619590

IUPAC2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid
SMILESO=C(O)Cc1csc(SC2C=CCCC2)n1
InChIInChI=1S/C11H13NO2S2/c13-10(14)6-8-7-15-11(12-8)16-9-4-2-1-3-5-9/h2,4,7,9H,1,3,5-6H2,(H,13,14)
InChIKeyPPPYGJFSBPXXSP-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.97
Rot. Bonds4

About 2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid

2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid (PubChem CID 114619590) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid
PubChem CID114619590
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid
SMILESO=C(O)Cc1csc(SC2C=CCCC2)n1
InChIInChI=1S/C11H13NO2S2/c13-10(14)6-8-7-15-11(12-8)16-9-4-2-1-3-5-9/h2,4,7,9H,1,3,5-6H2,(H,13,14)
InChIKeyPPPYGJFSBPXXSP-UHFFFAOYSA-N
XLogP2.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 64740539
2-(2-cyclopentyl-1,3-thiazol-4-yl)acetic acid
CID 60922034
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]acetic acid
CID 9154876
2-[2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708806
2-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 113390777
2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 115938820
2-cyclobutylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 130686453
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]acetic acid
CID 80574969
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708872
2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 83171581

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid (CID 114619590) is 2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid is O=C(O)Cc1csc(SC2C=CCCC2)n1.
What is the InChIKey of 2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid?
The InChIKey is PPPYGJFSBPXXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c13-10(14)6-8-7-15-11(12-8)16-9-4-2-1-3-5-9/h2,4,7,9H,1,3,5-6H2,(H,13,14).
What are the key properties of 2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid?
2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid has a molecular weight of 255.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 114619590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).