(2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate

C18H14N2O5S — CID 135763005

IUPAC(2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate
SMILESCOC(=O)/C=c1\s/c(=C(\C(=O)OC)[n+]2ccc3ccccc3c2)nc1[O-]
InChIInChI=1S/C18H14N2O5S/c1-24-14(21)9-13-16(22)19-17(26-13)15(18(23)25-2)20-8-7-11-5-3-4-6-12(11)10-20/h3-10H,1-2H3/b13-9-
InChIKeyULLISMBXENDPEI-LCYFTJDESA-N
MW370.39 g/mol
LogP-0.56
Rot. Bonds3

About (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate

(2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate (PubChem CID 135763005) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate.

Molecular Properties

Compound Name(2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate
PubChem CID135763005
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name(2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate
SMILESCOC(=O)/C=c1\s/c(=C(\C(=O)OC)[n+]2ccc3ccccc3c2)nc1[O-]
InChIInChI=1S/C18H14N2O5S/c1-24-14(21)9-13-16(22)19-17(26-13)15(18(23)25-2)20-8-7-11-5-3-4-6-12(11)10-20/h3-10H,1-2H3/b13-9-
InChIKeyULLISMBXENDPEI-LCYFTJDESA-N
XLogP-0.56
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 135818816
2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate
CID 154777894
N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate
CID 14272320
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
CID 7005958
methyl (Z)-2-(naphthalene-1-carbonylamino)-3-phenylprop-2-enoate
CID 2179635
dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
CID 24808866
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
methyl 3-(methylamino)-3-naphthalen-1-ylprop-2-enoate
CID 70419012
methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate
CID 102374374

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate?
The IUPAC name of (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate (CID 135763005) is (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate.
What is the SMILES notation for (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate?
The canonical SMILES for (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate is COC(=O)/C=c1\s/c(=C(\C(=O)OC)[n+]2ccc3ccccc3c2)nc1[O-].
What is the InChIKey of (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate?
The InChIKey is ULLISMBXENDPEI-LCYFTJDESA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-24-14(21)9-13-16(22)19-17(26-13)15(18(23)25-2)20-8-7-11-5-3-4-6-12(11)10-20/h3-10H,1-2H3/b13-9-.
What are the key properties of (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate?
(2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate has a molecular weight of 370.39 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate is sourced from PubChem (CID 135763005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).