N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide

C34H44Cl2N4O4S2 — CID 43939553

About N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide

N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide (PubChem CID 43939553) has the molecular formula C34H44Cl2N4O4S2 and a molecular weight of 707.79 g/mol. Its IUPAC name is N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide.

Molecular Properties

• Compound Name: N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide
• PubChem CID: 43939553
• Molecular Formula: C34H44Cl2N4O4S2
• Molecular Weight: 707.79 g/mol
• Exact Mass: 706.22
• IUPAC Name: N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide
• SMILES: CCOCCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3ccc(Cl)c(C)c3n2CCOCC)sc2ccc(Cl)c(C)c21
• InChI: InChI=1S/C34H44Cl2N4O4S2/c1-5-43-21-19-39-31-23(3)25(35)15-17-27(31)45-33(39)37-29(41)13-11-9-7-8-10-12-14-30(42)38-34-40(20-22-44-6-2)32-24(4)26(36)16-18-28(32)46-34/h15-18H,5-14,19-22H2,1-4H3/b37-33-,38-34-
• InChIKey: HTEZXLVPORWNCI-ZHTVLWRQSA-N
• XLogP: 8.39
• TPSA: 87.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.79
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide?

The IUPAC name of N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide (CID 43939553) is N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide.

What is the SMILES notation for N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide?

The canonical SMILES for N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide is CCOCCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3ccc(Cl)c(C)c3n2CCOCC)sc2ccc(Cl)c(C)c21.

What is the InChIKey of N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide?

The InChIKey is HTEZXLVPORWNCI-ZHTVLWRQSA-N. The full InChI is InChI=1S/C34H44Cl2N4O4S2/c1-5-43-21-19-39-31-23(3)25(35)15-17-27(31)45-33(39)37-29(41)13-11-9-7-8-10-12-14-30(42)38-34-40(20-22-44-6-2)32-24(4)26(36)16-18-28(32)46-34/h15-18H,5-14,19-22H2,1-4H3/b37-33-,38-34-.

What are the key properties of N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide?

N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide has a molecular weight of 707.79 g/mol, XLogP of 8.39, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide is sourced from PubChem (CID 43939553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).