N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide

C37H40N4O4S2 — CID 43938997

IUPACN,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide
SMILESCOCCn1/c(=N/C(=O)CCCCCCCC(=O)/N=c2/sc3c4ccccc4ccc3n2CCOC)sc2c3ccccc3ccc21
InChIInChI=1S/C37H40N4O4S2/c1-44-24-22-40-30-20-18-26-12-8-10-14-28(26)34(30)46-36(40)38-32(42)16-6-4-3-5-7-17-33(43)39-37-41(23-25-45-2)31-21-19-27-13-9-11-15-29(27)35(31)47-37/h8-15,18-21H,3-7,16-17,22-25H2,1-2H3/b38-36-,39-37+
InChIKeyFWPYXOVVKCOZPS-WVCCOWEBSA-N
MW668.89 g/mol
LogP7.60
Rot. Bonds14

About N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide

N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide (PubChem CID 43938997) has the molecular formula C37H40N4O4S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide.

Molecular Properties

Compound NameN,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide
PubChem CID43938997
Molecular FormulaC37H40N4O4S2
Molecular Weight668.89 g/mol
Exact Mass668.25
IUPAC NameN,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide
SMILESCOCCn1/c(=N/C(=O)CCCCCCCC(=O)/N=c2/sc3c4ccccc4ccc3n2CCOC)sc2c3ccccc3ccc21
InChIInChI=1S/C37H40N4O4S2/c1-44-24-22-40-30-20-18-26-12-8-10-14-28(26)34(30)46-36(40)38-32(42)16-6-4-3-5-7-17-33(43)39-37-41(23-25-45-2)31-21-19-27-13-9-11-15-29(27)35(31)47-37/h8-15,18-21H,3-7,16-17,22-25H2,1-2H3/b38-36-,39-37+
InChIKeyFWPYXOVVKCOZPS-WVCCOWEBSA-N
XLogP7.60
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]acetamide
CID 7152869
2,6-dimethoxy-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 41202013
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938665
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pentanamide
CID 3606864
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 43938845
4-(benzenesulfonyl)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)butanamide
CID 25406798
(E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41202896
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 94864901
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021
4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 43939080
4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 43939041
2-[2-oxo-2-[(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)amino]ethoxy]-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 43944742

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide?
The IUPAC name of N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide (CID 43938997) is N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide.
What is the SMILES notation for N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide?
The canonical SMILES for N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide is COCCn1/c(=N/C(=O)CCCCCCCC(=O)/N=c2/sc3c4ccccc4ccc3n2CCOC)sc2c3ccccc3ccc21.
What is the InChIKey of N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide?
The InChIKey is FWPYXOVVKCOZPS-WVCCOWEBSA-N. The full InChI is InChI=1S/C37H40N4O4S2/c1-44-24-22-40-30-20-18-26-12-8-10-14-28(26)34(30)46-36(40)38-32(42)16-6-4-3-5-7-17-33(43)39-37-41(23-25-45-2)31-21-19-27-13-9-11-15-29(27)35(31)47-37/h8-15,18-21H,3-7,16-17,22-25H2,1-2H3/b38-36-,39-37+.
What are the key properties of N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide?
N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide has a molecular weight of 668.89 g/mol, XLogP of 7.60, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide is sourced from PubChem (CID 43938997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).