N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C21H19Cl2N3O2S2 — CID 31305749

IUPACN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C21H19Cl2N3O2S2/c1-13-24-15(11-29-13)12-30-19-6-4-3-5-16(19)21(28)26(2)10-20(27)25-14-7-8-17(22)18(23)9-14/h3-9,11H,10,12H2,1-2H3,(H,25,27)
InChIKeyODEVLEVFGDWJJA-UHFFFAOYSA-N
MW480.44 g/mol
LogP5.76
Rot. Bonds7

About N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 31305749) has the molecular formula C21H19Cl2N3O2S2 and a molecular weight of 480.44 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID31305749
Molecular FormulaC21H19Cl2N3O2S2
Molecular Weight480.44 g/mol
Exact Mass479.03
IUPAC NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C21H19Cl2N3O2S2/c1-13-24-15(11-29-13)12-30-19-6-4-3-5-16(19)21(28)26(2)10-20(27)25-14-7-8-17(22)18(23)9-14/h3-9,11H,10,12H2,1-2H3,(H,25,27)
InChIKeyODEVLEVFGDWJJA-UHFFFAOYSA-N
XLogP5.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 31305749) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccccc2C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is ODEVLEVFGDWJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S2/c1-13-24-15(11-29-13)12-30-19-6-4-3-5-16(19)21(28)26(2)10-20(27)25-14-7-8-17(22)18(23)9-14/h3-9,11H,10,12H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 480.44 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 31305749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).