4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C23H18Cl3N3O4S2 — CID 121044955

About 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 121044955) has the molecular formula C23H18Cl3N3O4S2 and a molecular weight of 570.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 121044955
• Molecular Formula: C23H18Cl3N3O4S2
• Molecular Weight: 570.91 g/mol
• Exact Mass: 568.98
• IUPAC Name: 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2c(Cl)ccc(Cl)c21
• InChI: InChI=1S/C23H18Cl3N3O4S2/c1-33-13-12-29-20-18(25)10-11-19(26)21(20)34-23(29)27-22(30)14-2-6-16(7-3-14)28-35(31,32)17-8-4-15(24)5-9-17/h2-11,28H,12-13H2,1H3/b27-23-
• InChIKey: RMQURSFWTAAFGB-VYIQYICTSA-N
• XLogP: 5.85
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.91
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 121044955) is 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2c(Cl)ccc(Cl)c21.

What is the InChIKey of 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is RMQURSFWTAAFGB-VYIQYICTSA-N. The full InChI is InChI=1S/C23H18Cl3N3O4S2/c1-33-13-12-29-20-18(25)10-11-19(26)21(20)34-23(29)27-22(30)14-2-6-16(7-3-14)28-35(31,32)17-8-4-15(24)5-9-17/h2-11,28H,12-13H2,1H3/b27-23-.

What are the key properties of 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 570.91 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 121044955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).