methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C22H25N3O3S — CID 43961724

IUPACmethyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C22H25N3O3S/c1-14-10-11-18-19(15(14)2)23-22(29-18)25(13-12-24(3)4)20(26)16-8-6-7-9-17(16)21(27)28-5/h6-11H,12-13H2,1-5H3
InChIKeyBPISAANONYFWJQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.91
Rot. Bonds6

About methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 43961724) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID43961724
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Namemethyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C22H25N3O3S/c1-14-10-11-18-19(15(14)2)23-22(29-18)25(13-12-24(3)4)20(26)16-8-6-7-9-17(16)21(27)28-5/h6-11H,12-13H2,1-5H3
InChIKeyBPISAANONYFWJQ-UHFFFAOYSA-N
XLogP3.91
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 44924424
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 41344401
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 43959037
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7510762
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7208322
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924431
methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate
CID 43964945
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 43959021
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43962496
5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43964722
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
3-chloro-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16834566

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 43961724) is methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)c(C)ccc2s1.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is BPISAANONYFWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14-10-11-18-19(15(14)2)23-22(29-18)25(13-12-24(3)4)20(26)16-8-6-7-9-17(16)21(27)28-5/h6-11H,12-13H2,1-5H3.
What are the key properties of methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 411.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 43961724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).