methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C22H25N3O3S — CID 7208109

IUPACmethyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(=O)OC)cc3)sc2c1
InChIInChI=1S/C22H25N3O3S/c1-5-15-6-11-18-19(14-15)29-22(23-18)25(13-12-24(2)3)20(26)16-7-9-17(10-8-16)21(27)28-4/h6-11,14H,5,12-13H2,1-4H3
InChIKeyLSJOBVQUCQDJJI-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.85
Rot. Bonds7

About methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 7208109) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID7208109
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Namemethyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(=O)OC)cc3)sc2c1
InChIInChI=1S/C22H25N3O3S/c1-5-15-6-11-18-19(14-15)29-22(23-18)25(13-12-24(2)3)20(26)16-7-9-17(10-8-16)21(27)28-4/h6-11,14H,5,12-13H2,1-4H3
InChIKeyLSJOBVQUCQDJJI-UHFFFAOYSA-N
XLogP3.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 90602411
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44923434
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489892
methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43963488
N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41343533
4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43963724
methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347011
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 7512223
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43958687
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959567

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 7208109) is methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is CCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(=O)OC)cc3)sc2c1.
What is the InChIKey of methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is LSJOBVQUCQDJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-5-15-6-11-18-19(14-15)29-22(23-18)25(13-12-24(2)3)20(26)16-7-9-17(10-8-16)21(27)28-4/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 411.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 7208109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).