4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C24H16Cl2N4O3S2 — CID 162677089

IUPAC4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(C)c(C(=O)CSc3nc(-c4ccc(Cl)c(Cl)c4)c(C#N)c(=O)[nH]3)s2)cc1
InChIInChI=1S/C24H16Cl2N4O3S2/c1-12-21(35-23(28-12)13-3-6-15(33-2)7-4-13)19(31)11-34-24-29-20(16(10-27)22(32)30-24)14-5-8-17(25)18(26)9-14/h3-9H,11H2,1-2H3,(H,29,30,32)
InChIKeyVAUNCIHMHCCKTR-UHFFFAOYSA-N
MW543.46 g/mol
LogP6.03
Rot. Bonds7

About 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 162677089) has the molecular formula C24H16Cl2N4O3S2 and a molecular weight of 543.46 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID162677089
Molecular FormulaC24H16Cl2N4O3S2
Molecular Weight543.46 g/mol
Exact Mass542.00
IUPAC Name4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(C)c(C(=O)CSc3nc(-c4ccc(Cl)c(Cl)c4)c(C#N)c(=O)[nH]3)s2)cc1
InChIInChI=1S/C24H16Cl2N4O3S2/c1-12-21(35-23(28-12)13-3-6-15(33-2)7-4-13)19(31)11-34-24-29-20(16(10-27)22(32)30-24)14-5-8-17(25)18(26)9-14/h3-9H,11H2,1-2H3,(H,29,30,32)
InChIKeyVAUNCIHMHCCKTR-UHFFFAOYSA-N
XLogP6.03
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 162677089) is 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(C)c(C(=O)CSc3nc(-c4ccc(Cl)c(Cl)c4)c(C#N)c(=O)[nH]3)s2)cc1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is VAUNCIHMHCCKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N4O3S2/c1-12-21(35-23(28-12)13-3-6-15(33-2)7-4-13)19(31)11-34-24-29-20(16(10-27)22(32)30-24)14-5-8-17(25)18(26)9-14/h3-9H,11H2,1-2H3,(H,29,30,32).
What are the key properties of 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 543.46 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 162677089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).