2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate

C26H36N4O2S — CID 143137328

IUPAC2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate
SMILESNc1ccc2nc(NCCc3ccc(/N=C4\CCCC5(CCCC5)CC4)cc3)sc2c1.O.O
InChIInChI=1S/C26H32N4S.2H2O/c27-20-7-10-23-24(18-20)31-25(30-23)28-17-12-19-5-8-22(9-6-19)29-21-4-3-15-26(16-11-21)13-1-2-14-26;;/h5-10,18H,1-4,11-17,27H2,(H,28,30);2*1H2/b29-21+;;
InChIKeyUCDVGLLQOGZEHG-SCXLWNKFSA-N
MW468.67 g/mol
LogP5.48
Rot. Bonds5

About 2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate

2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate (PubChem CID 143137328) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is 2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate.

Molecular Properties

Compound Name2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate
PubChem CID143137328
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC Name2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate
SMILESNc1ccc2nc(NCCc3ccc(/N=C4\CCCC5(CCCC5)CC4)cc3)sc2c1.O.O
InChIInChI=1S/C26H32N4S.2H2O/c27-20-7-10-23-24(18-20)31-25(30-23)28-17-12-19-5-8-22(9-6-19)29-21-4-3-15-26(16-11-21)13-1-2-14-26;;/h5-10,18H,1-4,11-17,27H2,(H,28,30);2*1H2/b29-21+;;
InChIKeyUCDVGLLQOGZEHG-SCXLWNKFSA-N
XLogP5.48
TPSA126.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]phenol
CID 63231374
2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 63231503
6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 143137242
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124
6-methyl-N-[2-[4-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627829
N-(2-phenylethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazol-2-amine
CID 82548504
2-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 106035818
2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 114118784
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 76842836
2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate?
The IUPAC name of 2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate (CID 143137328) is 2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate.
What is the SMILES notation for 2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate?
The canonical SMILES for 2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate is Nc1ccc2nc(NCCc3ccc(/N=C4\CCCC5(CCCC5)CC4)cc3)sc2c1.O.O.
What is the InChIKey of 2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate?
The InChIKey is UCDVGLLQOGZEHG-SCXLWNKFSA-N. The full InChI is InChI=1S/C26H32N4S.2H2O/c27-20-7-10-23-24(18-20)31-25(30-23)28-17-12-19-5-8-22(9-6-19)29-21-4-3-15-26(16-11-21)13-1-2-14-26;;/h5-10,18H,1-4,11-17,27H2,(H,28,30);2*1H2/b29-21+;;.
What are the key properties of 2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate?
2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate has a molecular weight of 468.67 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate is sourced from PubChem (CID 143137328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).