2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol

C38H36N2O4S2 — CID 164983988

IUPAC2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol
SMILESCCCCN1C(=CC2=C(O)C(c3ccc(C4=C(O)C(C=C5Sc6ccccc6N5CCCC)=C4O)cc3)=C2O)Sc2ccccc21
InChIInChI=1S/C38H36N2O4S2/c1-3-5-19-39-27-11-7-9-13-29(27)45-31(39)21-25-35(41)33(36(25)42)23-15-17-24(18-16-23)34-37(43)26(38(34)44)22-32-40(20-6-4-2)28-12-8-10-14-30(28)46-32/h7-18,21-22,41-44H,3-6,19-20H2,1-2H3
InChIKeySNJSVMNSBURFCQ-UHFFFAOYSA-N
MW648.85 g/mol
LogP10.38
Rot. Bonds10

About 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol

2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol (PubChem CID 164983988) has the molecular formula C38H36N2O4S2 and a molecular weight of 648.85 g/mol. Its IUPAC name is 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol.

Molecular Properties

Compound Name2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol
PubChem CID164983988
Molecular FormulaC38H36N2O4S2
Molecular Weight648.85 g/mol
Exact Mass648.21
IUPAC Name2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol
SMILESCCCCN1C(=CC2=C(O)C(c3ccc(C4=C(O)C(C=C5Sc6ccccc6N5CCCC)=C4O)cc3)=C2O)Sc2ccccc21
InChIInChI=1S/C38H36N2O4S2/c1-3-5-19-39-27-11-7-9-13-29(27)45-31(39)21-25-35(41)33(36(25)42)23-15-17-24(18-16-23)34-37(43)26(38(34)44)22-32-40(20-6-4-2)28-12-8-10-14-30(28)46-32/h7-18,21-22,41-44H,3-6,19-20H2,1-2H3
InChIKeySNJSVMNSBURFCQ-UHFFFAOYSA-N
XLogP10.38
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 510.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol with MolForge

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Related Compounds

10-butylphenothiazine;propane
CID 177020956
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
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
3-bromo-10-butylphenothiazine
CID 118645925
methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
CID 177478626
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole
CID 89484361
1-bromo-10-dodecylphenothiazine
CID 175144859

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol?
The IUPAC name of 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol (CID 164983988) is 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol.
What is the SMILES notation for 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol?
The canonical SMILES for 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol is CCCCN1C(=CC2=C(O)C(c3ccc(C4=C(O)C(C=C5Sc6ccccc6N5CCCC)=C4O)cc3)=C2O)Sc2ccccc21.
What is the InChIKey of 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol?
The InChIKey is SNJSVMNSBURFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O4S2/c1-3-5-19-39-27-11-7-9-13-29(27)45-31(39)21-25-35(41)33(36(25)42)23-15-17-24(18-16-23)34-37(43)26(38(34)44)22-32-40(20-6-4-2)28-12-8-10-14-30(28)46-32/h7-18,21-22,41-44H,3-6,19-20H2,1-2H3.
What are the key properties of 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol?
2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol has a molecular weight of 648.85 g/mol, XLogP of 10.38, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[4-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenyl]cyclobuta-1,3-diene-1,3-diol is sourced from PubChem (CID 164983988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).