[6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride

C22H28Cl2N2O4S — CID 18590556

IUPAC[6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride
SMILESCCCCCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(=O)C(C)N.Cl.Cl
InChIInChI=1S/C22H26N2O4S.2ClH/c1-4-5-6-7-8-15-9-16-19(10-18(15)28-22(26)14(3)23)27-11-17(20(16)25)21-24-13(2)12-29-21;;/h9-12,14H,4-8,23H2,1-3H3;2*1H
InChIKeyATYFVSOGKJKKCN-UHFFFAOYSA-N
MW487.45 g/mol
LogP5.44
Rot. Bonds8

About [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride

[6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride (PubChem CID 18590556) has the molecular formula C22H28Cl2N2O4S and a molecular weight of 487.45 g/mol. Its IUPAC name is [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride.

Molecular Properties

Compound Name[6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride
PubChem CID18590556
Molecular FormulaC22H28Cl2N2O4S
Molecular Weight487.45 g/mol
Exact Mass486.11
IUPAC Name[6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride
SMILESCCCCCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(=O)C(C)N.Cl.Cl
InChIInChI=1S/C22H26N2O4S.2ClH/c1-4-5-6-7-8-15-9-16-19(10-18(15)28-22(26)14(3)23)27-11-17(20(16)25)21-24-13(2)12-29-21;;/h9-12,14H,4-8,23H2,1-3H3;2*1H
InChIKeyATYFVSOGKJKKCN-UHFFFAOYSA-N
XLogP5.44
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate
CID 7344780
ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate
CID 3637326
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid
CID 91927916
[6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3439554
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid
CID 91927915
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate
CID 21240259
ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate
CID 4018235
4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 124931868
[6-hexyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] benzoate
CID 100931668
(2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 124931752
[2-oxo-2-(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl)oxyethyl]azanium
CID 6954988
ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate
CID 1082196

Frequently Asked Questions

What is the IUPAC name of [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride?
The IUPAC name of [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride (CID 18590556) is [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride.
What is the SMILES notation for [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride?
The canonical SMILES for [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride is CCCCCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(=O)C(C)N.Cl.Cl.
What is the InChIKey of [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride?
The InChIKey is ATYFVSOGKJKKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S.2ClH/c1-4-5-6-7-8-15-9-16-19(10-18(15)28-22(26)14(3)23)27-11-17(20(16)25)21-24-13(2)12-29-21;;/h9-12,14H,4-8,23H2,1-3H3;2*1H.
What are the key properties of [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride?
[6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride has a molecular weight of 487.45 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride is sourced from PubChem (CID 18590556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).