2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C23H16Cl3N3O2S2 — CID 3263962

IUPAC2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1
InChIInChI=1S/C23H16Cl3N3O2S2/c1-12-2-3-14(25)9-19(12)28-21(30)11-32-23-29-18-7-5-15(10-20(18)33-23)27-22(31)16-6-4-13(24)8-17(16)26/h2-10H,11H2,1H3,(H,27,31)(H,28,30)
InChIKeyDLCAASHVPWXRLW-UHFFFAOYSA-N
MW536.89 g/mol
LogP7.55
Rot. Bonds6

About 2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 3263962) has the molecular formula C23H16Cl3N3O2S2 and a molecular weight of 536.89 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
PubChem CID3263962
Molecular FormulaC23H16Cl3N3O2S2
Molecular Weight536.89 g/mol
Exact Mass534.97
IUPAC Name2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1
InChIInChI=1S/C23H16Cl3N3O2S2/c1-12-2-3-14(25)9-19(12)28-21(30)11-32-23-29-18-7-5-15(10-20(18)33-23)27-22(31)16-6-4-13(24)8-17(16)26/h2-10H,11H2,1H3,(H,27,31)(H,28,30)
InChIKeyDLCAASHVPWXRLW-UHFFFAOYSA-N
XLogP7.55
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23764949
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
CID 980153
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23879177
N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 980193
3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264095
2,4-dichloro-N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23989309
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 891795
2-[[6-[(2-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268678
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832905
N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
CID 1303679

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 3263962) is 2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1.
What is the InChIKey of 2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is DLCAASHVPWXRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3N3O2S2/c1-12-2-3-14(25)9-19(12)28-21(30)11-32-23-29-18-7-5-15(10-20(18)33-23)27-22(31)16-6-4-13(24)8-17(16)26/h2-10H,11H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 536.89 g/mol, XLogP of 7.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 3263962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).