(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

C30H22Cl2N2OS — CID 75408833

IUPAC(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
SMILESO=c1/c(=C\c2ccccc2)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)/C(=C\c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C30H22Cl2N2OS/c31-23-13-9-20(10-14-23)17-22-7-4-8-25-27(22)33-30-34(28(25)21-11-15-24(32)16-12-21)29(35)26(36-30)18-19-5-2-1-3-6-19/h1-3,5-6,9-18,28H,4,7-8H2/b22-17-,26-18+
InChIKeyFILZHNLTIIGSPU-CGGYNTGBSA-N
MW529.49 g/mol
LogP6.79
Rot. Bonds3

About (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

(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 (PubChem CID 75408833) has the molecular formula C30H22Cl2N2OS and a molecular weight of 529.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID75408833
Molecular FormulaC30H22Cl2N2OS
Molecular Weight529.49 g/mol
Exact Mass528.08
IUPAC Name(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
SMILESO=c1/c(=C\c2ccccc2)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)/C(=C\c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C30H22Cl2N2OS/c31-23-13-9-20(10-14-23)17-22-7-4-8-25-27(22)33-30-34(28(25)21-11-15-24(32)16-12-21)29(35)26(36-30)18-19-5-2-1-3-6-19/h1-3,5-6,9-18,28H,4,7-8H2/b22-17-,26-18+
InChIKeyFILZHNLTIIGSPU-CGGYNTGBSA-N
XLogP6.79
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 98420812
(2E,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408786
(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)-9-benzylidene-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 9497805
(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)-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
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
(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)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408826
11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3501212
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1/c(=C\c2ccccc2)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)/C(=C\c2ccc(Cl)cc2)CCC1.
What is the InChIKey of (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?
The InChIKey is FILZHNLTIIGSPU-CGGYNTGBSA-N. The full InChI is InChI=1S/C30H22Cl2N2OS/c31-23-13-9-20(10-14-23)17-22-7-4-8-25-27(22)33-30-34(28(25)21-11-15-24(32)16-12-21)29(35)26(36-30)18-19-5-2-1-3-6-19/h1-3,5-6,9-18,28H,4,7-8H2/b22-17-,26-18+.
What are the key properties of (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?
(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 has a molecular weight of 529.49 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 75408833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).