1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea

C31H45N5O3S — CID 59000279

IUPAC1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea
SMILES[H]/N=N/c1cc2sc(=NC(=O)NCCCCCCCC)n(C(C)COc3ccccc3)c2cc1OCCCCCC
InChIInChI=1S/C31H45N5O3S/c1-4-6-8-10-11-15-19-33-30(37)34-31-36(24(3)23-39-25-17-13-12-14-18-25)27-22-28(38-20-16-9-7-5-2)26(35-32)21-29(27)40-31/h12-14,17-18,21-22,24,32H,4-11,15-16,19-20,23H2,1-3H3,(H,33,37)/b34-31?,35-32+
InChIKeyLGYWRJJZZLXMFX-SUSPZDDISA-N
MW567.80 g/mol
LogP8.94
Rot. Bonds18

About 1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea

1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea (PubChem CID 59000279) has the molecular formula C31H45N5O3S and a molecular weight of 567.80 g/mol. Its IUPAC name is 1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea.

Molecular Properties

Compound Name1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea
PubChem CID59000279
Molecular FormulaC31H45N5O3S
Molecular Weight567.80 g/mol
Exact Mass567.32
IUPAC Name1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea
SMILES[H]/N=N/c1cc2sc(=NC(=O)NCCCCCCCC)n(C(C)COc3ccccc3)c2cc1OCCCCCC
InChIInChI=1S/C31H45N5O3S/c1-4-6-8-10-11-15-19-33-30(37)34-31-36(24(3)23-39-25-17-13-12-14-18-25)27-22-28(38-20-16-9-7-5-2)26(35-32)21-29(27)40-31/h12-14,17-18,21-22,24,32H,4-11,15-16,19-20,23H2,1-3H3,(H,33,37)/b34-31?,35-32+
InChIKeyLGYWRJJZZLXMFX-SUSPZDDISA-N
XLogP8.94
TPSA101.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.80
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine
CID 21022225
2-dodecoxy-3-phenoxypropanoic acid
CID 54526950
N-pentyl-2-(2-phenoxyethylamino)propanamide
CID 60720089
methyl 2-[5,6-dimethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41092381
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 40697633
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
pentoxybenzene;undecane
CID 174778179
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3572098
[2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene
CID 20729262
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 100554675
[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium
CID 175685519
(2-hexoxy-4-piperidin-1-ylphenyl)diazene
CID 20762664

Frequently Asked Questions

What is the IUPAC name of 1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea?
The IUPAC name of 1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea (CID 59000279) is 1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea.
What is the SMILES notation for 1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea?
The canonical SMILES for 1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea is [H]/N=N/c1cc2sc(=NC(=O)NCCCCCCCC)n(C(C)COc3ccccc3)c2cc1OCCCCCC.
What is the InChIKey of 1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea?
The InChIKey is LGYWRJJZZLXMFX-SUSPZDDISA-N. The full InChI is InChI=1S/C31H45N5O3S/c1-4-6-8-10-11-15-19-33-30(37)34-31-36(24(3)23-39-25-17-13-12-14-18-25)27-22-28(38-20-16-9-7-5-2)26(35-32)21-29(27)40-31/h12-14,17-18,21-22,24,32H,4-11,15-16,19-20,23H2,1-3H3,(H,33,37)/b34-31?,35-32+.
What are the key properties of 1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea?
1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea has a molecular weight of 567.80 g/mol, XLogP of 8.94, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea is sourced from PubChem (CID 59000279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).