(4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one

C42H53N2O4S2+ — CID 156672720

IUPAC(4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCC(CC)COc1ccc2c(c1)N1CCCC(C3=C(O)/C(=C4/CCC[n+]5c4sc4ccc(OCC(CC)CCCC)cc45)C3=O)=C1S2
InChIInChI=1S/C42H52N2O4S2/c1-5-9-13-27(7-3)25-47-29-17-19-35-33(23-29)43-21-11-15-31(41(43)49-35)37-39(45)38(40(37)46)32-16-12-22-44-34-24-30(18-20-36(34)50-42(32)44)48-26-28(8-4)14-10-6-2/h17-20,23-24,27-28H,5-16,21-22,25-26H2,1-4H3/p+1
InChIKeyPLKGSXWOAYNEQS-UHFFFAOYSA-O
MW714.03 g/mol
LogP10.94
Rot. Bonds15

About (4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one

(4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 156672720) has the molecular formula C42H53N2O4S2+ and a molecular weight of 714.03 g/mol. Its IUPAC name is (4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one
PubChem CID156672720
Molecular FormulaC42H53N2O4S2+
Molecular Weight714.03 g/mol
Exact Mass713.34
IUPAC Name(4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCC(CC)COc1ccc2c(c1)N1CCCC(C3=C(O)/C(=C4/CCC[n+]5c4sc4ccc(OCC(CC)CCCC)cc45)C3=O)=C1S2
InChIInChI=1S/C42H52N2O4S2/c1-5-9-13-27(7-3)25-47-29-17-19-35-33(23-29)43-21-11-15-31(41(43)49-35)37-39(45)38(40(37)46)32-16-12-22-44-34-24-30(18-20-36(34)50-42(32)44)48-26-28(8-4)14-10-6-2/h17-20,23-24,27-28H,5-16,21-22,25-26H2,1-4H3/p+1
InChIKeyPLKGSXWOAYNEQS-UHFFFAOYSA-O
XLogP10.94
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.03
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate
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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one (CID 156672720) is (4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one is CCCCC(CC)COc1ccc2c(c1)N1CCCC(C3=C(O)/C(=C4/CCC[n+]5c4sc4ccc(OCC(CC)CCCC)cc45)C3=O)=C1S2.
What is the InChIKey of (4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is PLKGSXWOAYNEQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H52N2O4S2/c1-5-9-13-27(7-3)25-47-29-17-19-35-33(23-29)43-21-11-15-31(41(43)49-35)37-39(45)38(40(37)46)32-16-12-22-44-34-24-30(18-20-36(34)50-42(32)44)48-26-28(8-4)14-10-6-2/h17-20,23-24,27-28H,5-16,21-22,25-26H2,1-4H3/p+1.
What are the key properties of (4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one?
(4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 714.03 g/mol, XLogP of 10.94, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 156672720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).