5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione

C28H27BrN2O5S — CID 23848037

IUPAC5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
SMILESCOc1cc(C=c2sc3n(c2=O)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N=3)cc(OC)c1OC
InChIInChI=1S/C28H27BrN2O5S/c1-28(2)13-18-23(19(32)14-28)24(16-7-6-8-17(29)12-16)31-26(33)22(37-27(31)30-18)11-15-9-20(34-3)25(36-5)21(10-15)35-4/h6-12,24H,13-14H2,1-5H3
InChIKeyBLXVFHSGABCVJP-UHFFFAOYSA-N
MW583.50 g/mol
LogP4.39
Rot. Bonds5

About 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione

5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (PubChem CID 23848037) has the molecular formula C28H27BrN2O5S and a molecular weight of 583.50 g/mol. Its IUPAC name is 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
PubChem CID23848037
Molecular FormulaC28H27BrN2O5S
Molecular Weight583.50 g/mol
Exact Mass582.08
IUPAC Name5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
SMILESCOc1cc(C=c2sc3n(c2=O)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N=3)cc(OC)c1OC
InChIInChI=1S/C28H27BrN2O5S/c1-28(2)13-18-23(19(32)14-28)24(16-7-6-8-17(29)12-16)31-26(33)22(37-27(31)30-18)11-15-9-20(34-3)25(36-5)21(10-15)35-4/h6-12,24H,13-14H2,1-5H3
InChIKeyBLXVFHSGABCVJP-UHFFFAOYSA-N
XLogP4.39
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione with MolForge

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Related Compounds

8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23735261
2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23932254
2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23965250
2-benzylidene-8,8-dimethyl-5-naphthalen-1-yl-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23996888
2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23790111
5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-8,8-dimethyl-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23761873
(11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129444801
14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916749
(11S,14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597251
prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2074985
5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23992636
methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11840695

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The IUPAC name of 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (CID 23848037) is 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.
What is the SMILES notation for 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The canonical SMILES for 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is COc1cc(C=c2sc3n(c2=O)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N=3)cc(OC)c1OC.
What is the InChIKey of 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The InChIKey is BLXVFHSGABCVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O5S/c1-28(2)13-18-23(19(32)14-28)24(16-7-6-8-17(29)12-16)31-26(33)22(37-27(31)30-18)11-15-9-20(34-3)25(36-5)21(10-15)35-4/h6-12,24H,13-14H2,1-5H3.
What are the key properties of 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione has a molecular weight of 583.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is sourced from PubChem (CID 23848037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).