(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

C30H21ClF2N2OS — CID 51370495

IUPAC(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
SMILESO=c1/c(=C\c2ccc(Cl)cc2)sc2n1C(c1ccc(F)cc1)C1=C(N=2)/C(=C/c2ccc(F)cc2)CCC1
InChIInChI=1S/C30H21ClF2N2OS/c31-22-10-4-19(5-11-22)17-26-29(36)35-28(20-8-14-24(33)15-9-20)25-3-1-2-21(27(25)34-30(35)37-26)16-18-6-12-23(32)13-7-18/h4-17,28H,1-3H2/b21-16+,26-17+
InChIKeyYCCTXIGTISONRR-ZDCPBAQHSA-N
MW531.03 g/mol
LogP6.41
Rot. Bonds3

About (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

(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 (PubChem CID 51370495) has the molecular formula C30H21ClF2N2OS and a molecular weight of 531.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51370495
Molecular FormulaC30H21ClF2N2OS
Molecular Weight531.03 g/mol
Exact Mass530.10
IUPAC Name(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
SMILESO=c1/c(=C\c2ccc(Cl)cc2)sc2n1C(c1ccc(F)cc1)C1=C(N=2)/C(=C/c2ccc(F)cc2)CCC1
InChIInChI=1S/C30H21ClF2N2OS/c31-22-10-4-19(5-11-22)17-26-29(36)35-28(20-8-14-24(33)15-9-20)25-3-1-2-21(27(25)34-30(35)37-26)16-18-6-12-23(32)13-7-18/h4-17,28H,1-3H2/b21-16+,26-17+
InChIKeyYCCTXIGTISONRR-ZDCPBAQHSA-N
XLogP6.41
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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,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,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
(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
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
(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
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1/c(=C\c2ccc(Cl)cc2)sc2n1C(c1ccc(F)cc1)C1=C(N=2)/C(=C/c2ccc(F)cc2)CCC1.
What is the InChIKey of (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?
The InChIKey is YCCTXIGTISONRR-ZDCPBAQHSA-N. The full InChI is InChI=1S/C30H21ClF2N2OS/c31-22-10-4-19(5-11-22)17-26-29(36)35-28(20-8-14-24(33)15-9-20)25-3-1-2-21(27(25)34-30(35)37-26)16-18-6-12-23(32)13-7-18/h4-17,28H,1-3H2/b21-16+,26-17+.
What are the key properties of (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?
(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 has a molecular weight of 531.03 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51370495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).