N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide

C28H25N5O3S2 — CID 3426528

About N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide

N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide (PubChem CID 3426528) has the molecular formula C28H25N5O3S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
• PubChem CID: 3426528
• Molecular Formula: C28H25N5O3S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)sc3c2)c1
• InChI: InChI=1S/C28H25N5O3S2/c1-17-8-7-9-19(14-17)26(35)29-20-12-13-22-23(15-20)38-28(30-22)37-16-24(34)31-25-18(2)32(3)33(27(25)36)21-10-5-4-6-11-21/h4-15H,16H2,1-3H3,(H,29,35)(H,31,34)
• InChIKey: INNFHGBDBBRWAK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?

The IUPAC name of N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide (CID 3426528) is N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide.

What is the SMILES notation for N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?

The canonical SMILES for N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)sc3c2)c1.

What is the InChIKey of N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?

The InChIKey is INNFHGBDBBRWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S2/c1-17-8-7-9-19(14-17)26(35)29-20-12-13-22-23(15-20)38-28(30-22)37-16-24(34)31-25-18(2)32(3)33(27(25)36)21-10-5-4-6-11-21/h4-15H,16H2,1-3H3,(H,29,35)(H,31,34).

What are the key properties of N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?

N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide has a molecular weight of 543.67 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide is sourced from PubChem (CID 3426528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).