(9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

C27H28N2O4S — CID 56969248

IUPAC(9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESCOc1ccc(/C=C2\CCCC3=C2N=C2SC=CN2C3c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H28N2O4S/c1-30-21-10-8-17(15-23(21)32-3)14-18-6-5-7-20-25(18)28-27-29(12-13-34-27)26(20)19-9-11-22(31-2)24(16-19)33-4/h8-16,26H,5-7H2,1-4H3/b18-14+
InChIKeyGDMDCSJAASKJFO-NBVRZTHBSA-N
MW476.60 g/mol
LogP6.17
Rot. Bonds6

About (9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

(9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 56969248) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name(9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID56969248
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name(9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESCOc1ccc(/C=C2\CCCC3=C2N=C2SC=CN2C3c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H28N2O4S/c1-30-21-10-8-17(15-23(21)32-3)14-18-6-5-7-20-25(18)28-27-29(12-13-34-27)26(20)19-9-11-22(31-2)24(16-19)33-4/h8-16,26H,5-7H2,1-4H3/b18-14+
InChIKeyGDMDCSJAASKJFO-NBVRZTHBSA-N
XLogP6.17
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-Dimethoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrobromide
CID 23724178
7-(3,4-dimethoxyphenyl)-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-9(10H)-one
CID 661176
7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2407054
2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162643613
(9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969250
(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969696
(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969698
(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969699
11-(2,3-Dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2930149
5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide
CID 54577613
(9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969246
(9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969247

Frequently Asked Questions

What is the IUPAC name of (9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of (9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (CID 56969248) is (9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for (9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for (9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is COc1ccc(/C=C2\CCCC3=C2N=C2SC=CN2C3c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is GDMDCSJAASKJFO-NBVRZTHBSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-30-21-10-8-17(15-23(21)32-3)14-18-6-5-7-20-25(18)28-27-29(12-13-34-27)26(20)19-9-11-22(31-2)24(16-19)33-4/h8-16,26H,5-7H2,1-4H3/b18-14+.
What are the key properties of (9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
(9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 476.60 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 56969248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).