methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate

C22H24ClN3O3S — CID 43964945

IUPACmethyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(CCCN(C)C)c1nc2c(C)ccc(Cl)c2s1
InChIInChI=1S/C22H24ClN3O3S/c1-14-10-11-17(23)19-18(14)24-22(30-19)26(13-7-12-25(2)3)20(27)15-8-5-6-9-16(15)21(28)29-4/h5-6,8-11H,7,12-13H2,1-4H3
InChIKeyBLNFZHLNFVEEMV-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.64
Rot. Bonds7

About methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate

methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate (PubChem CID 43964945) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate
PubChem CID43964945
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Namemethyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(CCCN(C)C)c1nc2c(C)ccc(Cl)c2s1
InChIInChI=1S/C22H24ClN3O3S/c1-14-10-11-17(23)19-18(14)24-22(30-19)26(13-7-12-25(2)3)20(27)15-8-5-6-9-16(15)21(28)29-4/h5-6,8-11H,7,12-13H2,1-4H3
InChIKeyBLNFZHLNFVEEMV-UHFFFAOYSA-N
XLogP4.64
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate with MolForge

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide
CID 43964735
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide
CID 41076672
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide
CID 43965242
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride
CID 44928540
methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43961724
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995034
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41341192
methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997857
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
CID 43964682
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-2-methylpropanamide
CID 43964497

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate (CID 43964945) is methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(CCCN(C)C)c1nc2c(C)ccc(Cl)c2s1.
What is the InChIKey of methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate?
The InChIKey is BLNFZHLNFVEEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-14-10-11-17(23)19-18(14)24-22(30-19)26(13-7-12-25(2)3)20(27)15-8-5-6-9-16(15)21(28)29-4/h5-6,8-11H,7,12-13H2,1-4H3.
What are the key properties of methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate?
methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate has a molecular weight of 445.97 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate is sourced from PubChem (CID 43964945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).