(5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one

C25H17NOS — CID 26368017

IUPAC(5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/c3c4ccccc4cc4ccccc34)S2)cc1
InChIInChI=1S/C25H17NOS/c1-16-10-12-17(13-11-16)25-26-24(27)23(28-25)15-22-20-8-4-2-6-18(20)14-19-7-3-5-9-21(19)22/h2-15H,1H3/b23-15-
InChIKeyQOVSITLKLRGEFH-HAHDFKILSA-N
MW379.48 g/mol
LogP6.36
Rot. Bonds2

About (5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one

(5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 26368017) has the molecular formula C25H17NOS and a molecular weight of 379.48 g/mol. Its IUPAC name is (5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID26368017
Molecular FormulaC25H17NOS
Molecular Weight379.48 g/mol
Exact Mass379.10
IUPAC Name(5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/c3c4ccccc4cc4ccccc34)S2)cc1
InChIInChI=1S/C25H17NOS/c1-16-10-12-17(13-11-16)25-26-24(27)23(28-25)15-22-20-8-4-2-6-18(20)14-19-7-3-5-9-21(19)22/h2-15H,1H3/b23-15-
InChIKeyQOVSITLKLRGEFH-HAHDFKILSA-N
XLogP6.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 26368017) is (5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)/C(=C/c3c4ccccc4cc4ccccc34)S2)cc1.
What is the InChIKey of (5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is QOVSITLKLRGEFH-HAHDFKILSA-N. The full InChI is InChI=1S/C25H17NOS/c1-16-10-12-17(13-11-16)25-26-24(27)23(28-25)15-22-20-8-4-2-6-18(20)14-19-7-3-5-9-21(19)22/h2-15H,1H3/b23-15-.
What are the key properties of (5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
(5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 379.48 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 26368017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).