methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride

C22H20Cl2N4O3S — CID 44908448

IUPACmethyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(Cl)cccc3s2)cc1.Cl
InChIInChI=1S/C22H19ClN4O3S.ClH/c1-30-21(29)16-8-6-15(7-9-16)20(28)27(12-3-11-26-13-10-24-14-26)22-25-19-17(23)4-2-5-18(19)31-22;/h2,4-10,13-14H,3,11-12H2,1H3;1H
InChIKeyGKUAYXGVMYSSHD-UHFFFAOYSA-N
MW491.40 g/mol
LogP5.09
Rot. Bonds7

About methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride

methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride (PubChem CID 44908448) has the molecular formula C22H20Cl2N4O3S and a molecular weight of 491.40 g/mol. Its IUPAC name is methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
PubChem CID44908448
Molecular FormulaC22H20Cl2N4O3S
Molecular Weight491.40 g/mol
Exact Mass490.06
IUPAC Namemethyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(Cl)cccc3s2)cc1.Cl
InChIInChI=1S/C22H19ClN4O3S.ClH/c1-30-21(29)16-8-6-15(7-9-16)20(28)27(12-3-11-26-13-10-24-14-26)22-25-19-17(23)4-2-5-18(19)31-22;/h2,4-10,13-14H,3,11-12H2,1H3;1H
InChIKeyGKUAYXGVMYSSHD-UHFFFAOYSA-N
XLogP5.09
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44909996
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
CID 16808825
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44908437
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride
CID 44908463
2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium
CID 7208251
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 44909844
N-(3-imidazol-1-ylpropyl)-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44908562
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 18589798
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44908443
methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41109852
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44910024
3-fluoro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18589825

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride (CID 44908448) is methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride is COC(=O)c1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(Cl)cccc3s2)cc1.Cl.
What is the InChIKey of methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride?
The InChIKey is GKUAYXGVMYSSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S.ClH/c1-30-21(29)16-8-6-15(7-9-16)20(28)27(12-3-11-26-13-10-24-14-26)22-25-19-17(23)4-2-5-18(19)31-22;/h2,4-10,13-14H,3,11-12H2,1H3;1H.
What are the key properties of methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride?
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride has a molecular weight of 491.40 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride is sourced from PubChem (CID 44908448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).