methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride

C23H22Cl2N4O4S — CID 44909996

IUPACmethyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl
InChIInChI=1S/C23H21ClN4O4S.ClH/c1-31-18-9-8-17(24)20-19(18)26-23(33-20)28(12-3-11-27-13-10-25-14-27)21(29)15-4-6-16(7-5-15)22(30)32-2;/h4-10,13-14H,3,11-12H2,1-2H3;1H
InChIKeyDVGMYKHGRNQUHJ-UHFFFAOYSA-N
MW521.43 g/mol
LogP5.10
Rot. Bonds8

About methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride

methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride (PubChem CID 44909996) has the molecular formula C23H22Cl2N4O4S and a molecular weight of 521.43 g/mol. Its IUPAC name is methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
PubChem CID44909996
Molecular FormulaC23H22Cl2N4O4S
Molecular Weight521.43 g/mol
Exact Mass520.07
IUPAC Namemethyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl
InChIInChI=1S/C23H21ClN4O4S.ClH/c1-31-18-9-8-17(24)20-19(18)26-23(33-20)28(12-3-11-27-13-10-25-14-27)21(29)15-4-6-16(7-5-15)22(30)32-2;/h4-10,13-14H,3,11-12H2,1-2H3;1H
InChIKeyDVGMYKHGRNQUHJ-UHFFFAOYSA-N
XLogP5.10
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride with MolForge

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44910002
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 16824243
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44909993
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride
CID 44910038
methyl 4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44924825
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 44909844
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
(E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
CID 121055314
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-methylimidazole-2-carboxamide
CID 43965323
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41075996

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride (CID 44909996) is methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride is COC(=O)c1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl.
What is the InChIKey of methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride?
The InChIKey is DVGMYKHGRNQUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4S.ClH/c1-31-18-9-8-17(24)20-19(18)26-23(33-20)28(12-3-11-27-13-10-25-14-27)21(29)15-4-6-16(7-5-15)22(30)32-2;/h4-10,13-14H,3,11-12H2,1-2H3;1H.
What are the key properties of methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride?
methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride has a molecular weight of 521.43 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride is sourced from PubChem (CID 44909996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).