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

C42H55Cl3N3O2S+ — CID 123522742

IUPAC4-[(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
SMILESCCCCCCCCCCN1C(=CC2=C(O)C(=Cc3sc4ccc(Cl)cc4[n+]3CCCCCCCCCC)C2=O)N(CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C42H54Cl3N3O2S/c1-4-7-9-11-13-15-17-19-23-47-36-29-34(45)33(44)28-35(36)46(6-3)39(47)26-31-41(49)32(42(31)50)27-40-48(24-20-18-16-14-12-10-8-5-2)37-25-30(43)21-22-38(37)51-40/h21-22,25-29H,4-20,23-24H2,1-3H3/p+1
InChIKeyASXAPQMHLLZLEE-UHFFFAOYSA-O
MW772.35 g/mol
LogP13.40
Rot. Bonds21

About 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

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 (PubChem CID 123522742) has the molecular formula C42H55Cl3N3O2S+ and a molecular weight of 772.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID123522742
Molecular FormulaC42H55Cl3N3O2S+
Molecular Weight772.35 g/mol
Exact Mass770.31
IUPAC Name4-[(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
SMILESCCCCCCCCCCN1C(=CC2=C(O)C(=Cc3sc4ccc(Cl)cc4[n+]3CCCCCCCCCC)C2=O)N(CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C42H54Cl3N3O2S/c1-4-7-9-11-13-15-17-19-23-47-36-29-34(45)33(44)28-35(36)46(6-3)39(47)26-31-41(49)32(42(31)50)27-40-48(24-20-18-16-14-12-10-8-5-2)37-25-30(43)21-22-38(37)51-40/h21-22,25-29H,4-20,23-24H2,1-3H3/p+1
InChIKeyASXAPQMHLLZLEE-UHFFFAOYSA-O
XLogP13.40
TPSA47.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.35
LogP ≤ 513.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 173464953
4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
CID 59043333
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
(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole
CID 20618737
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
3-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59033153
2-[(1-dodecyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(3-dodecyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123253765
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
N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide
CID 59958014
3-[5-chloro-2-[[5-chloro-3-(3-ethylsulfonylpropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 123829417
3-[5-chloro-2-[(E)-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 20615511

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCN1C(=CC2=C(O)C(=Cc3sc4ccc(Cl)cc4[n+]3CCCCCCCCCC)C2=O)N(CC)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is ASXAPQMHLLZLEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H54Cl3N3O2S/c1-4-7-9-11-13-15-17-19-23-47-36-29-34(45)33(44)28-35(36)46(6-3)39(47)26-31-41(49)32(42(31)50)27-40-48(24-20-18-16-14-12-10-8-5-2)37-25-30(43)21-22-38(37)51-40/h21-22,25-29H,4-20,23-24H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 772.35 g/mol, XLogP of 13.40, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123522742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).