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

C20H15ClN4O2S3 — CID 23880028

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

2-chloro-N-[2-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 23880028) has the molecular formula C20H15ClN4O2S3 and a molecular weight of 475.02 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 23880028
• Molecular Formula: C20H15ClN4O2S3
• Molecular Weight: 475.02 g/mol
• Exact Mass: 474.00
• IUPAC Name: 2-chloro-N-[2-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: CC(Sc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)C(=O)Nc1nccs1
• InChI: InChI=1S/C20H15ClN4O2S3/c1-11(17(26)25-19-22-8-9-28-19)29-20-24-15-7-6-12(10-16(15)30-20)23-18(27)13-4-2-3-5-14(13)21/h2-11H,1H3,(H,23,27)(H,22,25,26)
• InChIKey: SXIYETPMQNRXGP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.02
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[2-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 23880028) is 2-chloro-N-[2-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-[2-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is CC(Sc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)C(=O)Nc1nccs1.

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

The InChIKey is SXIYETPMQNRXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S3/c1-11(17(26)25-19-22-8-9-28-19)29-20-24-15-7-6-12(10-16(15)30-20)23-18(27)13-4-2-3-5-14(13)21/h2-11H,1H3,(H,23,27)(H,22,25,26).

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

2-chloro-N-[2-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 475.02 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 23880028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).