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

C24H21N3O4S2 — CID 46264159

IUPAC4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(OC)c4)sc3c2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-30-18-9-6-15(7-10-18)23(29)26-17-8-11-20-21(13-17)33-24(27-20)32-14-22(28)25-16-4-3-5-19(12-16)31-2/h3-13H,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeySGPQNPAWBYITRV-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.30
Rot. Bonds8

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

4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 46264159) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
PubChem CID46264159
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(OC)c4)sc3c2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-30-18-9-6-15(7-10-18)23(29)26-17-8-11-20-21(13-17)33-24(27-20)32-14-22(28)25-16-4-3-5-19(12-16)31-2/h3-13H,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeySGPQNPAWBYITRV-UHFFFAOYSA-N
XLogP5.30
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 46264094
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1290978
3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23993091
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23966578
N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
CID 2179436
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide
CID 23904279
2-[[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 126337467
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 46264159) is 4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(OC)c4)sc3c2)cc1.
What is the InChIKey of 4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is SGPQNPAWBYITRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-30-18-9-6-15(7-10-18)23(29)26-17-8-11-20-21(13-17)33-24(27-20)32-14-22(28)25-16-4-3-5-19(12-16)31-2/h3-13H,14H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 479.58 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 46264159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).