2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C24H19ClN4O3S3 — CID 166629971

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C24H19ClN4O3S3/c1-30-18-10-15(11-19(31-2)21(18)32-3)20-17(12-26)22(35-24-27-8-9-33-24)29-23(28-20)34-13-14-4-6-16(25)7-5-14/h4-11H,13H2,1-3H3
InChIKeySZEHSMPLAYHMCP-UHFFFAOYSA-N
MW543.10 g/mol
LogP6.59
Rot. Bonds9

About 2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166629971) has the molecular formula C24H19ClN4O3S3 and a molecular weight of 543.10 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166629971
Molecular FormulaC24H19ClN4O3S3
Molecular Weight543.10 g/mol
Exact Mass542.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C24H19ClN4O3S3/c1-30-18-10-15(11-19(31-2)21(18)32-3)20-17(12-26)22(35-24-27-8-9-33-24)29-23(28-20)34-13-14-4-6-16(25)7-5-14/h4-11H,13H2,1-3H3
InChIKeySZEHSMPLAYHMCP-UHFFFAOYSA-N
XLogP6.59
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.10
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166632203
2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 166629757
4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
CID 166631857
2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626271
2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166627756
4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(4-methoxyphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166631628
4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
CID 155568872
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155551673
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166633734
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile
CID 1484452

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166629971) is 2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is SZEHSMPLAYHMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3S3/c1-30-18-10-15(11-19(31-2)21(18)32-3)20-17(12-26)22(35-24-27-8-9-33-24)29-23(28-20)34-13-14-4-6-16(25)7-5-14/h4-11H,13H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 543.10 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166629971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).