(4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one

C38H34N3O3S+ — CID 153467470

IUPAC(4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one
SMILESCCN1/C(=C/C2=C(SCc3ccccc3)/C(=C\c3oc4ccccc4[n+]3Cc3ccccc3)C2=O)N(CCO)c2ccccc21
InChIInChI=1S/C38H34N3O3S/c1-2-39-31-17-9-10-18-32(31)40(21-22-42)35(39)23-29-37(43)30(38(29)45-26-28-15-7-4-8-16-28)24-36-41(25-27-13-5-3-6-14-27)33-19-11-12-20-34(33)44-36/h3-20,23-24,42H,2,21-22,25-26H2,1H3/q+1
InChIKeyCUYJTLWCJWNYEB-UHFFFAOYSA-N
MW612.78 g/mol
LogP7.10
Rot. Bonds10

About (4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one

(4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one (PubChem CID 153467470) has the molecular formula C38H34N3O3S+ and a molecular weight of 612.78 g/mol. Its IUPAC name is (4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one
PubChem CID153467470
Molecular FormulaC38H34N3O3S+
Molecular Weight612.78 g/mol
Exact Mass612.23
IUPAC Name(4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one
SMILESCCN1/C(=C/C2=C(SCc3ccccc3)/C(=C\c3oc4ccccc4[n+]3Cc3ccccc3)C2=O)N(CCO)c2ccccc21
InChIInChI=1S/C38H34N3O3S/c1-2-39-31-17-9-10-18-32(31)40(21-22-42)35(39)23-29-37(43)30(38(29)45-26-28-15-7-4-8-16-28)24-36-41(25-27-13-5-3-6-14-27)33-19-11-12-20-34(33)44-36/h3-20,23-24,42H,2,21-22,25-26H2,1H3/q+1
InChIKeyCUYJTLWCJWNYEB-UHFFFAOYSA-N
XLogP7.10
TPSA60.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one?
The IUPAC name of (4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one (CID 153467470) is (4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one?
The canonical SMILES for (4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one is CCN1/C(=C/C2=C(SCc3ccccc3)/C(=C\c3oc4ccccc4[n+]3Cc3ccccc3)C2=O)N(CCO)c2ccccc21.
What is the InChIKey of (4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one?
The InChIKey is CUYJTLWCJWNYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N3O3S/c1-2-39-31-17-9-10-18-32(31)40(21-22-42)35(39)23-29-37(43)30(38(29)45-26-28-15-7-4-8-16-28)24-36-41(25-27-13-5-3-6-14-27)33-19-11-12-20-34(33)44-36/h3-20,23-24,42H,2,21-22,25-26H2,1H3/q+1.
What are the key properties of (4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one?
(4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one has a molecular weight of 612.78 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one is sourced from PubChem (CID 153467470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).