(2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one

C34H22Cl2N2O3S — CID 6073647

IUPAC(2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one
SMILESNC1=C(C(=O)c2ccccc2)C(c2ccc(Cl)cc2)C(C(=O)c2ccccc2)=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n21
InChIInChI=1S/C34H22Cl2N2O3S/c35-24-15-11-20(12-16-24)19-26-33(41)38-32(37)28(30(39)22-7-3-1-4-8-22)27(21-13-17-25(36)18-14-21)29(34(38)42-26)31(40)23-9-5-2-6-10-23/h1-19,27H,37H2/b26-19+
InChIKeyDRWNXDUBGLXJBH-LGUFXXKBSA-N
MW609.53 g/mol
LogP5.89
Rot. Bonds6

About (2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one

(2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one (PubChem CID 6073647) has the molecular formula C34H22Cl2N2O3S and a molecular weight of 609.53 g/mol. Its IUPAC name is (2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one.

Molecular Properties

Compound Name(2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one
PubChem CID6073647
Molecular FormulaC34H22Cl2N2O3S
Molecular Weight609.53 g/mol
Exact Mass608.07
IUPAC Name(2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one
SMILESNC1=C(C(=O)c2ccccc2)C(c2ccc(Cl)cc2)C(C(=O)c2ccccc2)=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n21
InChIInChI=1S/C34H22Cl2N2O3S/c35-24-15-11-20(12-16-24)19-26-33(41)38-32(37)28(30(39)22-7-3-1-4-8-22)27(21-13-17-25(36)18-14-21)29(34(38)42-26)31(40)23-9-5-2-6-10-23/h1-19,27H,37H2/b26-19+
InChIKeyDRWNXDUBGLXJBH-LGUFXXKBSA-N
XLogP5.89
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one?
The IUPAC name of (2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one (CID 6073647) is (2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one.
What is the SMILES notation for (2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one?
The canonical SMILES for (2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one is NC1=C(C(=O)c2ccccc2)C(c2ccc(Cl)cc2)C(C(=O)c2ccccc2)=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n21.
What is the InChIKey of (2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one?
The InChIKey is DRWNXDUBGLXJBH-LGUFXXKBSA-N. The full InChI is InChI=1S/C34H22Cl2N2O3S/c35-24-15-11-20(12-16-24)19-26-33(41)38-32(37)28(30(39)22-7-3-1-4-8-22)27(21-13-17-25(36)18-14-21)29(34(38)42-26)31(40)23-9-5-2-6-10-23/h1-19,27H,37H2/b26-19+.
What are the key properties of (2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one?
(2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one has a molecular weight of 609.53 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one is sourced from PubChem (CID 6073647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).