N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide

C30H34Cl4N4O4S2 — CID 43939001

About N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide

N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide (PubChem CID 43939001) has the molecular formula C30H34Cl4N4O4S2 and a molecular weight of 720.57 g/mol. Its IUPAC name is N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide.

Molecular Properties

• Compound Name: N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide
• PubChem CID: 43939001
• Molecular Formula: C30H34Cl4N4O4S2
• Molecular Weight: 720.57 g/mol
• Exact Mass: 718.08
• IUPAC Name: N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide
• SMILES: COCCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CCOC)sc2ccc(Cl)c(Cl)c21
• InChI: InChI=1S/C30H34Cl4N4O4S2/c1-41-17-15-37-27-21(13-11-19(31)25(27)33)43-29(37)35-23(39)9-7-5-3-4-6-8-10-24(40)36-30-38(16-18-42-2)28-22(44-30)14-12-20(32)26(28)34/h11-14H,3-10,15-18H2,1-2H3/b35-29-,36-30-
• InChIKey: LCMDZILZNLHHIC-YSVNBZGQSA-N
• XLogP: 8.30
• TPSA: 87.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.57
LogP ≤ 5	8.30
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[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide?

The IUPAC name of N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide (CID 43939001) is N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide.

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

The canonical SMILES for N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide is COCCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CCOC)sc2ccc(Cl)c(Cl)c21.

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

The InChIKey is LCMDZILZNLHHIC-YSVNBZGQSA-N. The full InChI is InChI=1S/C30H34Cl4N4O4S2/c1-41-17-15-37-27-21(13-11-19(31)25(27)33)43-29(37)35-23(39)9-7-5-3-4-6-8-10-24(40)36-30-38(16-18-42-2)28-22(44-30)14-12-20(32)26(28)34/h11-14H,3-10,15-18H2,1-2H3/b35-29-,36-30-.

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

N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide has a molecular weight of 720.57 g/mol, XLogP of 8.30, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide is sourced from PubChem (CID 43939001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).