N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

C22H16ClN3O3S — CID 43946169

About N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 43946169) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
• PubChem CID: 43946169
• Molecular Formula: C22H16ClN3O3S
• Molecular Weight: 437.91 g/mol
• Exact Mass: 437.06
• IUPAC Name: N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2ccc(Cl)c(C)c21
• InChI: InChI=1S/C22H16ClN3O3S/c1-3-12-25-20-13(2)16(23)8-9-17(20)30-22(25)24-21(29)14-4-6-15(7-5-14)26-18(27)10-11-19(26)28/h1,4-9H,10-12H2,2H3/b24-22-
• InChIKey: CZQDNKOVNFPMSS-GYHWCHFESA-N
• XLogP: 3.69
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.91
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 43946169) is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide is C#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2ccc(Cl)c(C)c21.

What is the InChIKey of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?

The InChIKey is CZQDNKOVNFPMSS-GYHWCHFESA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-3-12-25-20-13(2)16(23)8-9-17(20)30-22(25)24-21(29)14-4-6-15(7-5-14)26-18(27)10-11-19(26)28/h1,4-9H,10-12H2,2H3/b24-22-.

What are the key properties of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?

N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 437.91 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 43946169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).