N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide

C26H23BrClN3O2S2 — CID 3249199

IUPACN-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(Br)cc4Cl)sc3c2)cc1
InChIInChI=1S/C26H23BrClN3O2S2/c1-26(2,3)16-6-4-15(5-7-16)24(33)29-18-9-11-21-22(13-18)35-25(31-21)34-14-23(32)30-20-10-8-17(27)12-19(20)28/h4-13H,14H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyDKNZSRUTLYOYFH-UHFFFAOYSA-N
MW588.98 g/mol
LogP7.99
Rot. Bonds6

About N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide

N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide (PubChem CID 3249199) has the molecular formula C26H23BrClN3O2S2 and a molecular weight of 588.98 g/mol. Its IUPAC name is N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide
PubChem CID3249199
Molecular FormulaC26H23BrClN3O2S2
Molecular Weight588.98 g/mol
Exact Mass587.01
IUPAC NameN-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(Br)cc4Cl)sc3c2)cc1
InChIInChI=1S/C26H23BrClN3O2S2/c1-26(2,3)16-6-4-15(5-7-16)24(33)29-18-9-11-21-22(13-18)35-25(31-21)34-14-23(32)30-20-10-8-17(27)12-19(20)28/h4-13H,14H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyDKNZSRUTLYOYFH-UHFFFAOYSA-N
XLogP7.99
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.98
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide with MolForge

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Related Compounds

4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23966578
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
CID 980153
4-tert-butyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1121336
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 46264094
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940903
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 3263962
3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264095

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide (CID 3249199) is N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(Br)cc4Cl)sc3c2)cc1.
What is the InChIKey of N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide?
The InChIKey is DKNZSRUTLYOYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN3O2S2/c1-26(2,3)16-6-4-15(5-7-16)24(33)29-18-9-11-21-22(13-18)35-25(31-21)34-14-23(32)30-20-10-8-17(27)12-19(20)28/h4-13H,14H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide?
N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide has a molecular weight of 588.98 g/mol, XLogP of 7.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 3249199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).