2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one

C44H61N2O5S+ — CID 157094116

IUPAC2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCCCCCCCN1/C(=C\C2=C(O)C(=Cc3sc4cc(OC(C)C)ccc4[n+]3CCCCCCCCCC)C2=O)Oc2ccc(CO)cc21
InChIInChI=1S/C44H60N2O5S/c1-5-7-9-11-13-15-17-19-25-45-38-27-33(31-47)21-24-39(38)51-41(45)29-35-43(48)36(44(35)49)30-42-46(26-20-18-16-14-12-10-8-6-2)37-23-22-34(50-32(3)4)28-40(37)52-42/h21-24,27-30,32,47H,5-20,25-26,31H2,1-4H3/p+1
InChIKeyMVAIQBKRTZPXNP-UHFFFAOYSA-O
MW730.05 g/mol
LogP11.27
Rot. Bonds23

About 2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one

2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 157094116) has the molecular formula C44H61N2O5S+ and a molecular weight of 730.05 g/mol. Its IUPAC name is 2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
PubChem CID157094116
Molecular FormulaC44H61N2O5S+
Molecular Weight730.05 g/mol
Exact Mass729.43
IUPAC Name2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCCCCCCCN1/C(=C\C2=C(O)C(=Cc3sc4cc(OC(C)C)ccc4[n+]3CCCCCCCCCC)C2=O)Oc2ccc(CO)cc21
InChIInChI=1S/C44H60N2O5S/c1-5-7-9-11-13-15-17-19-25-45-38-27-33(31-47)21-24-39(38)51-41(45)29-35-43(48)36(44(35)49)30-42-46(26-20-18-16-14-12-10-8-6-2)37-23-22-34(50-32(3)4)28-40(37)52-42/h21-24,27-30,32,47H,5-20,25-26,31H2,1-4H3/p+1
InChIKeyMVAIQBKRTZPXNP-UHFFFAOYSA-O
XLogP11.27
TPSA83.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.05
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123211920
4-[(5-chloro-3-decyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123522742
2-[(5-chloro-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octyl-5-propan-2-yloxyindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123761277
4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 134295513
4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 158357867
[2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide
CID 177451698
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
2-[(1-dodecyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(3-dodecyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123665714
4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 74062587
(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one
CID 153467515
(4Z)-4-[[3-(6-butoxy-6-oxohexyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(6-butoxy-6-oxohexyl)-2H-1,3-benzothiazol-2-yl]methyl]-3-oxocyclobuten-1-olate
CID 59538896
2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione
CID 101175197

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one (CID 157094116) is 2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one is CCCCCCCCCCN1/C(=C\C2=C(O)C(=Cc3sc4cc(OC(C)C)ccc4[n+]3CCCCCCCCCC)C2=O)Oc2ccc(CO)cc21.
What is the InChIKey of 2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is MVAIQBKRTZPXNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H60N2O5S/c1-5-7-9-11-13-15-17-19-25-45-38-27-33(31-47)21-24-39(38)51-41(45)29-35-43(48)36(44(35)49)30-42-46(26-20-18-16-14-12-10-8-6-2)37-23-22-34(50-32(3)4)28-40(37)52-42/h21-24,27-30,32,47H,5-20,25-26,31H2,1-4H3/p+1.
What are the key properties of 2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?
2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 730.05 g/mol, XLogP of 11.27, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-decyl-5-(hydroxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-4-[(3-decyl-6-propan-2-yloxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 157094116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).