4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile

C17H9ClN4S3 — CID 155534412

IUPAC4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H9ClN4S3/c1-2-8-23-16-21-14(11-3-5-12(18)6-4-11)13(10-19)15(22-16)25-17-20-7-9-24-17/h1,3-7,9H,8H2
InChIKeyRZWYLWWXGROEFD-UHFFFAOYSA-N
MW400.94 g/mol
LogP5.00
Rot. Bonds5

About 4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile

4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 155534412) has the molecular formula C17H9ClN4S3 and a molecular weight of 400.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID155534412
Molecular FormulaC17H9ClN4S3
Molecular Weight400.94 g/mol
Exact Mass399.97
IUPAC Name4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H9ClN4S3/c1-2-8-23-16-21-14(11-3-5-12(18)6-4-11)13(10-19)15(22-16)25-17-20-7-9-24-17/h1,3-7,9H,8H2
InChIKeyRZWYLWWXGROEFD-UHFFFAOYSA-N
XLogP5.00
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.94
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (CID 155534412) is 4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is RZWYLWWXGROEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN4S3/c1-2-8-23-16-21-14(11-3-5-12(18)6-4-11)13(10-19)15(22-16)25-17-20-7-9-24-17/h1,3-7,9H,8H2.
What are the key properties of 4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 400.94 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155534412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).