2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride

C12H13ClN2O2S — CID 82032178

IUPAC2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride
SMILESCc1cc[n+](Cc2nc(CC(=O)O)cs2)cc1.[Cl-]
InChIInChI=1S/C12H12N2O2S.ClH/c1-9-2-4-14(5-3-9)7-11-13-10(8-17-11)6-12(15)16;/h2-5,8H,6-7H2,1H3;1H
InChIKeyIPRGNGLJDIOCFZ-UHFFFAOYSA-N
MW284.77 g/mol
LogP-1.58
Rot. Bonds4

About 2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride

2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride (PubChem CID 82032178) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride.

Molecular Properties

Compound Name2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride
PubChem CID82032178
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride
SMILESCc1cc[n+](Cc2nc(CC(=O)O)cs2)cc1.[Cl-]
InChIInChI=1S/C12H12N2O2S.ClH/c1-9-2-4-14(5-3-9)7-11-13-10(8-17-11)6-12(15)16;/h2-5,8H,6-7H2,1H3;1H
InChIKeyIPRGNGLJDIOCFZ-UHFFFAOYSA-N
XLogP-1.58
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94260388
2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82131126
2-[2-[2-(ethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94256908
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82054960
2-[2-(2-anilinoethyl)-1,3-thiazol-4-yl]acetic acid
CID 94274570
2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159513
2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159567
2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 16793348
2-[2-(2-thiophen-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82088222
2-[2-[(2-methylimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 84818107

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride?
The IUPAC name of 2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride (CID 82032178) is 2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride.
What is the SMILES notation for 2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride?
The canonical SMILES for 2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride is Cc1cc[n+](Cc2nc(CC(=O)O)cs2)cc1.[Cl-].
What is the InChIKey of 2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride?
The InChIKey is IPRGNGLJDIOCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S.ClH/c1-9-2-4-14(5-3-9)7-11-13-10(8-17-11)6-12(15)16;/h2-5,8H,6-7H2,1H3;1H.
What are the key properties of 2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride?
2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride has a molecular weight of 284.77 g/mol, XLogP of -1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride is sourced from PubChem (CID 82032178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).