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

C23H18ClN3O2S2 — CID 46264001

IUPAC4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCN(C(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)c1ccccc1
InChIInChI=1S/C23H18ClN3O2S2/c1-27(18-5-3-2-4-6-18)21(28)14-30-23-26-19-12-11-17(13-20(19)31-23)25-22(29)15-7-9-16(24)10-8-15/h2-13H,14H2,1H3,(H,25,29)
InChIKeyRXRQWTMWSDJKJS-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.96
Rot. Bonds6

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

4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 46264001) has the molecular formula C23H18ClN3O2S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
PubChem CID46264001
Molecular FormulaC23H18ClN3O2S2
Molecular Weight468.00 g/mol
Exact Mass467.05
IUPAC Name4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCN(C(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)c1ccccc1
InChIInChI=1S/C23H18ClN3O2S2/c1-27(18-5-3-2-4-6-18)21(28)14-30-23-26-19-12-11-17(13-20(19)31-23)25-22(29)15-7-9-16(24)10-8-15/h2-13H,14H2,1H3,(H,25,29)
InChIKeyRXRQWTMWSDJKJS-UHFFFAOYSA-N
XLogP5.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
CID 3475709
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1294254
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
CID 980153
3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264095
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
4-chloro-N-[2-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23772022
N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 46264094
3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3772379

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 46264001) is 4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is CN(C(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is RXRQWTMWSDJKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S2/c1-27(18-5-3-2-4-6-18)21(28)14-30-23-26-19-12-11-17(13-20(19)31-23)25-22(29)15-7-9-16(24)10-8-15/h2-13H,14H2,1H3,(H,25,29).
What are the key properties of 4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 468.00 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 46264001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).