(2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C58H34N8O2S4 — CID 147424984

IUPAC(2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C\c2ccc(N(c3ccc4ccccc4c3)c3cc(/C(c4ccc(N(c5ccccc5)c5ccc6ccccc6n5)s4)=c4\sc5nc6ccccc6n5c4=O)ccn3)s2)sc2nc3ccccc3n12
InChIInChI=1S/C58H34N8O2S4/c67-55-48(71-57-61-43-18-8-10-20-45(43)65(55)57)34-41-25-28-51(69-41)64(40-24-22-35-12-4-5-14-37(35)32-40)50-33-38(30-31-59-50)53(54-56(68)66-46-21-11-9-19-44(46)62-58(66)72-54)47-26-29-52(70-47)63(39-15-2-1-3-16-39)49-27-23-36-13-6-7-17-42(36)60-49/h1-34H/b48-34+,54-53+
InChIKeyDTFLBKKADRBNLL-KASXAOKPSA-N
MW1003.23 g/mol
LogP12.80
Rot. Bonds9

About (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 147424984) has the molecular formula C58H34N8O2S4 and a molecular weight of 1003.23 g/mol. Its IUPAC name is (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID147424984
Molecular FormulaC58H34N8O2S4
Molecular Weight1003.23 g/mol
Exact Mass1002.17
IUPAC Name(2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C\c2ccc(N(c3ccc4ccccc4c3)c3cc(/C(c4ccc(N(c5ccccc5)c5ccc6ccccc6n5)s4)=c4\sc5nc6ccccc6n5c4=O)ccn3)s2)sc2nc3ccccc3n12
InChIInChI=1S/C58H34N8O2S4/c67-55-48(71-57-61-43-18-8-10-20-45(43)65(55)57)34-41-25-28-51(69-41)64(40-24-22-35-12-4-5-14-37(35)32-40)50-33-38(30-31-59-50)53(54-56(68)66-46-21-11-9-19-44(46)62-58(66)72-54)47-26-29-52(70-47)63(39-15-2-1-3-16-39)49-27-23-36-13-6-7-17-42(36)60-49/h1-34H/b48-34+,54-53+
InChIKeyDTFLBKKADRBNLL-KASXAOKPSA-N
XLogP12.80
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.23
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 147424984) is (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1/c(=C\c2ccc(N(c3ccc4ccccc4c3)c3cc(/C(c4ccc(N(c5ccccc5)c5ccc6ccccc6n5)s4)=c4\sc5nc6ccccc6n5c4=O)ccn3)s2)sc2nc3ccccc3n12.
What is the InChIKey of (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is DTFLBKKADRBNLL-KASXAOKPSA-N. The full InChI is InChI=1S/C58H34N8O2S4/c67-55-48(71-57-61-43-18-8-10-20-45(43)65(55)57)34-41-25-28-51(69-41)64(40-24-22-35-12-4-5-14-37(35)32-40)50-33-38(30-31-59-50)53(54-56(68)66-46-21-11-9-19-44(46)62-58(66)72-54)47-26-29-52(70-47)63(39-15-2-1-3-16-39)49-27-23-36-13-6-7-17-42(36)60-49/h1-34H/b48-34+,54-53+.
What are the key properties of (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 1003.23 g/mol, XLogP of 12.80, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 147424984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).