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

C23H14Cl2N4O2S2 — CID 162652094

IUPAC4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccccc2)sc1C(=O)CSc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C23H14Cl2N4O2S2/c1-12-20(33-22(27-12)13-5-3-2-4-6-13)18(30)11-32-23-28-19(15(10-26)21(31)29-23)14-7-8-16(24)17(25)9-14/h2-9H,11H2,1H3,(H,28,29,31)
InChIKeyNEGLWDUVROZELR-UHFFFAOYSA-N
MW513.43 g/mol
LogP6.02
Rot. Bonds6

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

4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 162652094) has the molecular formula C23H14Cl2N4O2S2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID162652094
Molecular FormulaC23H14Cl2N4O2S2
Molecular Weight513.43 g/mol
Exact Mass511.99
IUPAC Name4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccccc2)sc1C(=O)CSc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C23H14Cl2N4O2S2/c1-12-20(33-22(27-12)13-5-3-2-4-6-13)18(30)11-32-23-28-19(15(10-26)21(31)29-23)14-7-8-16(24)17(25)9-14/h2-9H,11H2,1H3,(H,28,29,31)
InChIKeyNEGLWDUVROZELR-UHFFFAOYSA-N
XLogP6.02
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 162652094) is 4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-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-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1nc(-c2ccccc2)sc1C(=O)CSc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is NEGLWDUVROZELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N4O2S2/c1-12-20(33-22(27-12)13-5-3-2-4-6-13)18(30)11-32-23-28-19(15(10-26)21(31)29-23)14-7-8-16(24)17(25)9-14/h2-9H,11H2,1H3,(H,28,29,31).
What are the key properties of 4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 513.43 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 162652094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).