(7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

C38H22N4OS — CID 129442160

IUPAC(7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
SMILESN#CC1=C(N)n2c(sc(=Cc3c4ccccc4cc4ccccc34)c2=O)=C(C#N)[C@H]1c1c2ccccc2cc2ccccc12
InChIInChI=1S/C38H22N4OS/c39-20-31-35(34-28-15-7-3-11-24(28)18-25-12-4-8-16-29(25)34)32(21-40)38-42(36(31)41)37(43)33(44-38)19-30-26-13-5-1-9-22(26)17-23-10-2-6-14-27(23)30/h1-19,35H,41H2/t35-/m0/s1
InChIKeyFFYULGJOUHATEZ-DHUJRADRSA-N
MW582.69 g/mol
LogP6.47
Rot. Bonds2

About (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

(7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (PubChem CID 129442160) has the molecular formula C38H22N4OS and a molecular weight of 582.69 g/mol. Its IUPAC name is (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

Molecular Properties

Compound Name(7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
PubChem CID129442160
Molecular FormulaC38H22N4OS
Molecular Weight582.69 g/mol
Exact Mass582.15
IUPAC Name(7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
SMILESN#CC1=C(N)n2c(sc(=Cc3c4ccccc4cc4ccccc34)c2=O)=C(C#N)[C@H]1c1c2ccccc2cc2ccccc12
InChIInChI=1S/C38H22N4OS/c39-20-31-35(34-28-15-7-3-11-24(28)18-25-12-4-8-16-29(25)34)32(21-40)38-42(36(31)41)37(43)33(44-38)19-30-26-13-5-1-9-22(26)17-23-10-2-6-14-27(23)30/h1-19,35H,41H2/t35-/m0/s1
InChIKeyFFYULGJOUHATEZ-DHUJRADRSA-N
XLogP6.47
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-7-naphthalen-1-yl-2-(naphthalen-1-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 3757293
(7R)-5-amino-7-naphthalen-1-yl-2-(naphthalen-1-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 129442603
(2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 143690359
(2Z,7S)-5-amino-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 1356497
(2E,7R)-5-amino-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 1356501
(2Z)-5-amino-7-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 5342093
(7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 129442618
(2Z,7S)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 1215608
(2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 2067593
(2Z)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 6088093
(2E,7S)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 1386079
ethyl 5-amino-2-benzylidene-8-cyano-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 3772907

Frequently Asked Questions

What is the IUPAC name of (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
The IUPAC name of (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (CID 129442160) is (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.
What is the SMILES notation for (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
The canonical SMILES for (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is N#CC1=C(N)n2c(sc(=Cc3c4ccccc4cc4ccccc34)c2=O)=C(C#N)[C@H]1c1c2ccccc2cc2ccccc12.
What is the InChIKey of (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
The InChIKey is FFYULGJOUHATEZ-DHUJRADRSA-N. The full InChI is InChI=1S/C38H22N4OS/c39-20-31-35(34-28-15-7-3-11-24(28)18-25-12-4-8-16-29(25)34)32(21-40)38-42(36(31)41)37(43)33(44-38)19-30-26-13-5-1-9-22(26)17-23-10-2-6-14-27(23)30/h1-19,35H,41H2/t35-/m0/s1.
What are the key properties of (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
(7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile has a molecular weight of 582.69 g/mol, XLogP of 6.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is sourced from PubChem (CID 129442160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).