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

C30H21BrCl2N2OS — CID 3988809

About 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

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 (PubChem CID 3988809) has the molecular formula C30H21BrCl2N2OS and a molecular weight of 608.39 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3988809
• Molecular Formula: C30H21BrCl2N2OS
• Molecular Weight: 608.39 g/mol
• Exact Mass: 605.99
• IUPAC Name: 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
• SMILES: O=c1c(=Cc2ccc(Br)cc2)sc2n1C(c1ccccc1Cl)C1=C(N=2)C(=Cc2ccccc2Cl)CCC1
• InChI: InChI=1S/C30H21BrCl2N2OS/c31-21-14-12-18(13-15-21)16-26-29(36)35-28(22-8-2-4-11-25(22)33)23-9-5-7-20(27(23)34-30(35)37-26)17-19-6-1-3-10-24(19)32/h1-4,6,8,10-17,28H,5,7,9H2
• InChIKey: QHTIPLZNOLCXIO-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 34.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.39
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=c1c(=Cc2ccc(Br)cc2)sc2n1C(c1ccccc1Cl)C1=C(N=2)C(=Cc2ccccc2Cl)CCC1.

What is the InChIKey of 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?

The InChIKey is QHTIPLZNOLCXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrCl2N2OS/c31-21-14-12-18(13-15-21)16-26-29(36)35-28(22-8-2-4-11-25(22)33)23-9-5-7-20(27(23)34-30(35)37-26)17-19-6-1-3-10-24(19)32/h1-4,6,8,10-17,28H,5,7,9H2.

What are the key properties of 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?

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 has a molecular weight of 608.39 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3988809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).