[4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate

C25H25ClN4O2S — CID 69125658

IUPAC[4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate
SMILESCN(C)CCN(C)c1nc2ccc(NC(=O)Oc3ccc(-c4ccccc4Cl)cc3)cc2s1
InChIInChI=1S/C25H25ClN4O2S/c1-29(2)14-15-30(3)24-28-22-13-10-18(16-23(22)33-24)27-25(31)32-19-11-8-17(9-12-19)20-6-4-5-7-21(20)26/h4-13,16H,14-15H2,1-3H3,(H,27,31)
InChIKeySRGUXCNQIGIRCD-UHFFFAOYSA-N
MW481.02 g/mol
LogP6.23
Rot. Bonds7

About [4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate

[4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate (PubChem CID 69125658) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is [4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate
PubChem CID69125658
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name[4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate
SMILESCN(C)CCN(C)c1nc2ccc(NC(=O)Oc3ccc(-c4ccccc4Cl)cc3)cc2s1
InChIInChI=1S/C25H25ClN4O2S/c1-29(2)14-15-30(3)24-28-22-13-10-18(16-23(22)33-24)27-25(31)32-19-11-8-17(9-12-19)20-6-4-5-7-21(20)26/h4-13,16H,14-15H2,1-3H3,(H,27,31)
InChIKeySRGUXCNQIGIRCD-UHFFFAOYSA-N
XLogP6.23
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide
CID 11568907
4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 11684314
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 16808298
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7507488
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958489
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 7208073
3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 44922966
2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44922965
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 43961330
1-[2-(dimethylamino)ethyl]-3-ethyl-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 90602655
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507384
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide
CID 7507632

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate?
The IUPAC name of [4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate (CID 69125658) is [4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate.
What is the SMILES notation for [4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate?
The canonical SMILES for [4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate is CN(C)CCN(C)c1nc2ccc(NC(=O)Oc3ccc(-c4ccccc4Cl)cc3)cc2s1.
What is the InChIKey of [4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate?
The InChIKey is SRGUXCNQIGIRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-29(2)14-15-30(3)24-28-22-13-10-18(16-23(22)33-24)27-25(31)32-19-11-8-17(9-12-19)20-6-4-5-7-21(20)26/h4-13,16H,14-15H2,1-3H3,(H,27,31).
What are the key properties of [4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate?
[4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate has a molecular weight of 481.02 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate is sourced from PubChem (CID 69125658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).