(5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one

C32H27BrN2O3S — CID 129438094

IUPAC(5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
SMILESCOc1ccc(/C=C2\CCCC3=C2N=c2sc(=Cc4ccc(Br)cc4)c(=O)n2[C@@H]3c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H27BrN2O3S/c1-37-25-14-8-20(9-15-25)18-23-4-3-5-27-29(23)34-32-35(30(27)22-10-16-26(38-2)17-11-22)31(36)28(39-32)19-21-6-12-24(33)13-7-21/h6-19,30H,3-5H2,1-2H3/b23-18+,28-19?/t30-/m1/s1
InChIKeyDJMXUUHUTPFMMZ-HONULJLKSA-N
MW599.55 g/mol
LogP6.26
Rot. Bonds5

About (5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one

(5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (PubChem CID 129438094) has the molecular formula C32H27BrN2O3S and a molecular weight of 599.55 g/mol. Its IUPAC name is (5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

Molecular Properties

Compound Name(5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
PubChem CID129438094
Molecular FormulaC32H27BrN2O3S
Molecular Weight599.55 g/mol
Exact Mass598.09
IUPAC Name(5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
SMILESCOc1ccc(/C=C2\CCCC3=C2N=c2sc(=Cc4ccc(Br)cc4)c(=O)n2[C@@H]3c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H27BrN2O3S/c1-37-25-14-8-20(9-15-25)18-23-4-3-5-27-29(23)34-32-35(30(27)22-10-16-26(38-2)17-11-22)31(36)28(39-32)19-21-6-12-24(33)13-7-21/h6-19,30H,3-5H2,1-2H3/b23-18+,28-19?/t30-/m1/s1
InChIKeyDJMXUUHUTPFMMZ-HONULJLKSA-N
XLogP6.26
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.55
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 53449528
(5Z,14Z)-8-(4-methoxyphenyl)-5,14-bis[(4-methoxyphenyl)methylidene]-4-thia-2,7-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2-dien-6-one
CID 177482430
(5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 129438931
(2Z,9E)-2-[(3-bromophenyl)methylidene]-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 6519428
(2Z,5S,9Z)-2-[(3-bromophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 99655536
(2E,9E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 171975801
(2E,9Z)-2-[(4-chlorophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408865
(2E,5R,9E)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-9-[[4-(dimethylamino)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 98389212
(2E,9Z)-2-benzylidene-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408833
(2E,9E)-2-[(4-chlorophenyl)methylidene]-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 51370495
(11R,14Z)-11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631049
2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 3988809

Frequently Asked Questions

What is the IUPAC name of (5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
The IUPAC name of (5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (CID 129438094) is (5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.
What is the SMILES notation for (5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
The canonical SMILES for (5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is COc1ccc(/C=C2\CCCC3=C2N=c2sc(=Cc4ccc(Br)cc4)c(=O)n2[C@@H]3c2ccc(OC)cc2)cc1.
What is the InChIKey of (5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
The InChIKey is DJMXUUHUTPFMMZ-HONULJLKSA-N. The full InChI is InChI=1S/C32H27BrN2O3S/c1-37-25-14-8-20(9-15-25)18-23-4-3-5-27-29(23)34-32-35(30(27)22-10-16-26(38-2)17-11-22)31(36)28(39-32)19-21-6-12-24(33)13-7-21/h6-19,30H,3-5H2,1-2H3/b23-18+,28-19?/t30-/m1/s1.
What are the key properties of (5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?
(5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one has a molecular weight of 599.55 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9E)-2-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is sourced from PubChem (CID 129438094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).