(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

C26H20N2O2S2 — CID 156672767

IUPAC(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
SMILESO=C1C(C2=C3Sc4ccccc4N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1ccccc12
InChIInChI=1S/C26H20N2O2S2/c29-23-21(15-7-5-13-27-17-9-1-3-11-19(17)31-25(15)27)24(30)22(23)16-8-6-14-28-18-10-2-4-12-20(18)32-26(16)28/h1-4,9-12H,5-8,13-14H2
InChIKeyBGLPSHBDJRSMMS-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.55
Rot. Bonds1

About (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-(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 (PubChem CID 156672767) has the molecular formula C26H20N2O2S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156672767
Molecular FormulaC26H20N2O2S2
Molecular Weight456.59 g/mol
Exact Mass456.10
IUPAC Name(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
SMILESO=C1C(C2=C3Sc4ccccc4N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1ccccc12
InChIInChI=1S/C26H20N2O2S2/c29-23-21(15-7-5-13-27-17-9-1-3-11-19(17)31-25(15)27)24(30)22(23)16-8-6-14-28-18-10-2-4-12-20(18)32-26(16)28/h1-4,9-12H,5-8,13-14H2
InChIKeyBGLPSHBDJRSMMS-UHFFFAOYSA-N
XLogP4.55
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate
CID 87446269
3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
CID 23640242
(2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 135801657
4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene
CID 71063225
(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
N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide
CID 162330735
5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea
CID 58623421
2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole
CID 11973175
1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone
CID 59950573
2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol
CID 1194689
7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
CID 59790480
3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-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;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 163696118

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 156672767) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C(C2=C3Sc4ccccc4N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1ccccc12.
What is the InChIKey of (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?
The InChIKey is BGLPSHBDJRSMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S2/c29-23-21(15-7-5-13-27-17-9-1-3-11-19(17)31-25(15)27)24(30)22(23)16-8-6-14-28-18-10-2-4-12-20(18)32-26(16)28/h1-4,9-12H,5-8,13-14H2.
What are the key properties of (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-(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 has a molecular weight of 456.59 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156672767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).