(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate

C23H20Cl2N2O7S — CID 20998188

IUPAC(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate
SMILESCCOC(=O)Cc1csc(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccc(C)cc23)n1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H19ClN2O3S.ClHO4/c1-3-28-22(27)11-17-13-30-23(25-17)26-19-12-21(15-5-7-16(24)8-6-15)29-20-9-4-14(2)10-18(19)20;2-1(3,4)5/h4-10,12-13H,3,11H2,1-2H3;(H,2,3,4,5)/b26-19+;
InChIKeyLPAHJFJUEBVTJA-MGXPCBRFSA-N
MW539.39 g/mol
LogP-0.82
Rot. Bonds5

About (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate

(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate (PubChem CID 20998188) has the molecular formula C23H20Cl2N2O7S and a molecular weight of 539.39 g/mol. Its IUPAC name is (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate.

Molecular Properties

Compound Name(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate
PubChem CID20998188
Molecular FormulaC23H20Cl2N2O7S
Molecular Weight539.39 g/mol
Exact Mass538.04
IUPAC Name(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate
SMILESCCOC(=O)Cc1csc(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccc(C)cc23)n1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H19ClN2O3S.ClHO4/c1-3-28-22(27)11-17-13-30-23(25-17)26-19-12-21(15-5-7-16(24)8-6-15)29-20-9-4-14(2)10-18(19)20;2-1(3,4)5/h4-10,12-13H,3,11H2,1-2H3;(H,2,3,4,5)/b26-19+;
InChIKeyLPAHJFJUEBVTJA-MGXPCBRFSA-N
XLogP-0.82
TPSA158.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[2-[[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 24608759
(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate
CID 20998193
ethyl 2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 58791720
ethyl 2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetate
CID 78990286
ethyl 2-[2-[[2-(4-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3826746
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[2-[2-[[2-(4-chlorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623417
[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
CID 20998139
ethyl 2-(5-chloro-1-benzofuran-2-yl)acetate
CID 82645490
(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18207023
ethyl 2-[2-[3-(4-chlorophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 19220870
ethyl 2-[2-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 46416086

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate?
The IUPAC name of (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate (CID 20998188) is (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate.
What is the SMILES notation for (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate?
The canonical SMILES for (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate is CCOC(=O)Cc1csc(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccc(C)cc23)n1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate?
The InChIKey is LPAHJFJUEBVTJA-MGXPCBRFSA-N. The full InChI is InChI=1S/C23H19ClN2O3S.ClHO4/c1-3-28-22(27)11-17-13-30-23(25-17)26-19-12-21(15-5-7-16(24)8-6-15)29-20-9-4-14(2)10-18(19)20;2-1(3,4)5/h4-10,12-13H,3,11H2,1-2H3;(H,2,3,4,5)/b26-19+;.
What are the key properties of (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate?
(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate has a molecular weight of 539.39 g/mol, XLogP of -0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]azanium perchlorate is sourced from PubChem (CID 20998188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).