3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide

C19H17Cl2N3O2S — CID 27807442

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C19H17Cl2N3O2S/c1-24(11-16(25)23-19-12(20)5-4-6-13(19)21)18(26)10-9-17-22-14-7-2-3-8-15(14)27-17/h2-8H,9-11H2,1H3,(H,23,25)
InChIKeyUNSWRAVXOTXRPN-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.63
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide

3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 27807442) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID27807442
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C19H17Cl2N3O2S/c1-24(11-16(25)23-19-12(20)5-4-6-13(19)21)18(26)10-9-17-22-14-7-2-3-8-15(14)27-17/h2-8H,9-11H2,1H3,(H,23,25)
InChIKeyUNSWRAVXOTXRPN-UHFFFAOYSA-N
XLogP4.63
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 40715061
4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 9219216
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(2-hydroxyphenyl)-N-methylpropanamide
CID 27807515
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464203
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 8843695
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 134061546
3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide
CID 52892082
3-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpropanamide
CID 112792748
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 18107216
3-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 32567705
N-[3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 9372601
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide (CID 27807442) is 3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is UNSWRAVXOTXRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-24(11-16(25)23-19-12(20)5-4-6-13(19)21)18(26)10-9-17-22-14-7-2-3-8-15(14)27-17/h2-8H,9-11H2,1H3,(H,23,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide?
3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 422.34 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 27807442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).