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

C30H34N2O6S — CID 56969473

IUPAC(9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESCOc1cc(/C=C2\CCCC3=C2N=C2SC=C(C)N2C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H34N2O6S/c1-17-16-39-30-31-26-19(11-18-12-22(33-2)28(37-6)23(13-18)34-3)9-8-10-21(26)27(32(17)30)20-14-24(35-4)29(38-7)25(15-20)36-5/h11-16,27H,8-10H2,1-7H3/b19-11+
InChIKeyAXVCRAWEACYQHL-YBFXNURJSA-N
MW550.68 g/mol
LogP6.58
Rot. Bonds8

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

(9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 56969473) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is (9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name(9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID56969473
Molecular FormulaC30H34N2O6S
Molecular Weight550.68 g/mol
Exact Mass550.21
IUPAC Name(9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESCOc1cc(/C=C2\CCCC3=C2N=C2SC=C(C)N2C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H34N2O6S/c1-17-16-39-30-31-26-19(11-18-12-22(33-2)28(37-6)23(13-18)34-3)9-8-10-21(26)27(32(17)30)20-14-24(35-4)29(38-7)25(15-20)36-5/h11-16,27H,8-10H2,1-7H3/b19-11+
InChIKeyAXVCRAWEACYQHL-YBFXNURJSA-N
XLogP6.58
TPSA70.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline with MolForge

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Related Compounds

7-(3,4-dimethoxyphenyl)-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-9(10H)-one
CID 661176
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
(8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164625217
(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
(9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969248
(9E)-5-(3,4-dimethoxyphenyl)-9-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969249
(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969697

Frequently Asked Questions

What is the IUPAC name of (9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of (9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (CID 56969473) is (9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for (9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for (9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is COc1cc(/C=C2\CCCC3=C2N=C2SC=C(C)N2C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is AXVCRAWEACYQHL-YBFXNURJSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-17-16-39-30-31-26-19(11-18-12-22(33-2)28(37-6)23(13-18)34-3)9-8-10-21(26)27(32(17)30)20-14-24(35-4)29(38-7)25(15-20)36-5/h11-16,27H,8-10H2,1-7H3/b19-11+.
What are the key properties of (9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
(9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 550.68 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-3-methyl-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 56969473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).