N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide

C29H36N4O2S2 — CID 4051538

IUPACN,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide
SMILESCCn1/c(=N/C(=O)CCCCCCCC(=O)/N=c2\sc3cc(C)ccc3n2CC)sc2cc(C)ccc21
InChIInChI=1S/C29H36N4O2S2/c1-5-32-22-16-14-20(3)18-24(22)36-28(32)30-26(34)12-10-8-7-9-11-13-27(35)31-29-33(6-2)23-17-15-21(4)19-25(23)37-29/h14-19H,5-13H2,1-4H3/b30-28-,31-29-
InChIKeyBYTIABFGRAEYPC-BRMDCIMDSA-N
MW536.77 g/mol
LogP6.66
Rot. Bonds10

About N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide

N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide (PubChem CID 4051538) has the molecular formula C29H36N4O2S2 and a molecular weight of 536.77 g/mol. Its IUPAC name is N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide.

Molecular Properties

Compound NameN,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide
PubChem CID4051538
Molecular FormulaC29H36N4O2S2
Molecular Weight536.77 g/mol
Exact Mass536.23
IUPAC NameN,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide
SMILESCCn1/c(=N/C(=O)CCCCCCCC(=O)/N=c2\sc3cc(C)ccc3n2CC)sc2cc(C)ccc21
InChIInChI=1S/C29H36N4O2S2/c1-5-32-22-16-14-20(3)18-24(22)36-28(32)30-26(34)12-10-8-7-9-11-13-27(35)31-29-33(6-2)23-17-15-21(4)19-25(23)37-29/h14-19H,5-13H2,1-4H3/b30-28-,31-29-
InChIKeyBYTIABFGRAEYPC-BRMDCIMDSA-N
XLogP6.66
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.77
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 4289489
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
2-(3,4-dimethylphenyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342810
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4161916
3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
2-(2,5-dimethylphenyl)-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342601
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 5073898
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086225
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7141219
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide?
The IUPAC name of N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide (CID 4051538) is N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide.
What is the SMILES notation for N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide?
The canonical SMILES for N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide is CCn1/c(=N/C(=O)CCCCCCCC(=O)/N=c2\sc3cc(C)ccc3n2CC)sc2cc(C)ccc21.
What is the InChIKey of N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide?
The InChIKey is BYTIABFGRAEYPC-BRMDCIMDSA-N. The full InChI is InChI=1S/C29H36N4O2S2/c1-5-32-22-16-14-20(3)18-24(22)36-28(32)30-26(34)12-10-8-7-9-11-13-27(35)31-29-33(6-2)23-17-15-21(4)19-25(23)37-29/h14-19H,5-13H2,1-4H3/b30-28-,31-29-.
What are the key properties of N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide?
N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide has a molecular weight of 536.77 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide is sourced from PubChem (CID 4051538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).