3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C20H16N4O3S3 — CID 23993091

About 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 23993091) has the molecular formula C20H16N4O3S3 and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 23993091
• Molecular Formula: C20H16N4O3S3
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.04
• IUPAC Name: 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4nccs4)sc3c2)c1
• InChI: InChI=1S/C20H16N4O3S3/c1-27-14-4-2-3-12(9-14)18(26)22-13-5-6-15-16(10-13)30-20(23-15)29-11-17(25)24-19-21-7-8-28-19/h2-10H,11H2,1H3,(H,22,26)(H,21,24,25)
• InChIKey: NMFGORRRRVJMHZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 23993091) is 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4nccs4)sc3c2)c1.

What is the InChIKey of 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is NMFGORRRRVJMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S3/c1-27-14-4-2-3-12(9-14)18(26)22-13-5-6-15-16(10-13)30-20(23-15)29-11-17(25)24-19-21-7-8-28-19/h2-10H,11H2,1H3,(H,22,26)(H,21,24,25).

What are the key properties of 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 456.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 23993091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).