(2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile

C28H17Cl2N5OS — CID 6036038

IUPAC(2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
SMILESN#CC1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(c2nc3ccccc3[nH]2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H17Cl2N5OS/c29-17-9-5-15(6-10-17)13-22-27(36)35-25(32)19(14-31)23(16-7-11-18(30)12-8-16)24(28(35)37-22)26-33-20-3-1-2-4-21(20)34-26/h1-13,23H,32H2,(H,33,34)/b22-13-
InChIKeySGSUYLGXULISEK-XKZIYDEJSA-N
MW542.45 g/mol
LogP4.57
Rot. Bonds3

About (2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile

(2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile (PubChem CID 6036038) has the molecular formula C28H17Cl2N5OS and a molecular weight of 542.45 g/mol. Its IUPAC name is (2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name(2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
PubChem CID6036038
Molecular FormulaC28H17Cl2N5OS
Molecular Weight542.45 g/mol
Exact Mass541.05
IUPAC Name(2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
SMILESN#CC1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(c2nc3ccccc3[nH]2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H17Cl2N5OS/c29-17-9-5-15(6-10-17)13-22-27(36)35-25(32)19(14-31)23(16-7-11-18(30)12-8-16)24(28(35)37-22)26-33-20-3-1-2-4-21(20)34-26/h1-13,23H,32H2,(H,33,34)/b22-13-
InChIKeySGSUYLGXULISEK-XKZIYDEJSA-N
XLogP4.57
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile?
The IUPAC name of (2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile (CID 6036038) is (2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for (2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile?
The canonical SMILES for (2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile is N#CC1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(c2nc3ccccc3[nH]2)C1c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile?
The InChIKey is SGSUYLGXULISEK-XKZIYDEJSA-N. The full InChI is InChI=1S/C28H17Cl2N5OS/c29-17-9-5-15(6-10-17)13-22-27(36)35-25(32)19(14-31)23(16-7-11-18(30)12-8-16)24(28(35)37-22)26-33-20-3-1-2-4-21(20)34-26/h1-13,23H,32H2,(H,33,34)/b22-13-.
What are the key properties of (2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile?
(2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile has a molecular weight of 542.45 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 6036038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).