[2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride

C21H16ClN3O2S — CID 158186230

IUPAC[2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride
SMILESCl.O=C(Oc1cccc2c1Cc1sc(Cc3cnc[nH]3)nc1-2)c1ccccc1
InChIInChI=1S/C21H15N3O2S.ClH/c25-21(13-5-2-1-3-6-13)26-17-8-4-7-15-16(17)10-18-20(15)24-19(27-18)9-14-11-22-12-23-14;/h1-8,11-12H,9-10H2,(H,22,23);1H
InChIKeyFZEANJURHVLRAE-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.67
Rot. Bonds4

About [2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride

[2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride (PubChem CID 158186230) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is [2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride
PubChem CID158186230
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name[2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride
SMILESCl.O=C(Oc1cccc2c1Cc1sc(Cc3cnc[nH]3)nc1-2)c1ccccc1
InChIInChI=1S/C21H15N3O2S.ClH/c25-21(13-5-2-1-3-6-13)26-17-8-4-7-15-16(17)10-18-20(15)24-19(27-18)9-14-11-22-12-23-14;/h1-8,11-12H,9-10H2,(H,22,23);1H
InChIKeyFZEANJURHVLRAE-UHFFFAOYSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471012
5-[(5-methoxy-1-methyl-3,4-dihydronaphthalen-2-yl)methyl]-1H-imidazole
CID 12045082
9H-fluoren-1-yl 4-hydroxybenzoate
CID 153455636
2-[[2-[(E)-3-phenylprop-2-enyl]sulfonyl-4H-indeno[1,2-d][1,3]thiazol-5-yl]oxy]acetic acid
CID 70117943
2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
CID 14185779
5-(9H-fluoren-2-ylmethyl)-1H-imidazole
CID 67618463
methyl 2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)acetate
CID 61336123
2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471097
benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate
CID 122200489
9H-fluoren-1-yl carbonochloridate
CID 57317054
[1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate
CID 10044790
[4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate
CID 118160799

Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride?
The IUPAC name of [2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride (CID 158186230) is [2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride.
What is the SMILES notation for [2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride?
The canonical SMILES for [2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride is Cl.O=C(Oc1cccc2c1Cc1sc(Cc3cnc[nH]3)nc1-2)c1ccccc1.
What is the InChIKey of [2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride?
The InChIKey is FZEANJURHVLRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S.ClH/c25-21(13-5-2-1-3-6-13)26-17-8-4-7-15-16(17)10-18-20(15)24-19(27-18)9-14-11-22-12-23-14;/h1-8,11-12H,9-10H2,(H,22,23);1H.
What are the key properties of [2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride?
[2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride has a molecular weight of 409.90 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride is sourced from PubChem (CID 158186230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).