4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole

C17H17Cl2N3S2 — CID 159221866

IUPAC4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1cn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)nc1C
InChIInChI=1S/C17H17Cl2N3S2/c1-9(2)23-16-15(12-5-6-13(18)14(19)7-12)20-17(24-16)22-8-10(3)11(4)21-22/h5-9H,1-4H3
InChIKeyKRUHJVDYAKTJCP-UHFFFAOYSA-N
MW398.38 g/mol
LogP6.42
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole

4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole (PubChem CID 159221866) has the molecular formula C17H17Cl2N3S2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
PubChem CID159221866
Molecular FormulaC17H17Cl2N3S2
Molecular Weight398.38 g/mol
Exact Mass397.02
IUPAC Name4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1cn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)nc1C
InChIInChI=1S/C17H17Cl2N3S2/c1-9(2)23-16-15(12-5-6-13(18)14(19)7-12)20-17(24-16)22-8-10(3)11(4)21-22/h5-9H,1-4H3
InChIKeyKRUHJVDYAKTJCP-UHFFFAOYSA-N
XLogP6.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole (CID 159221866) is 4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole is Cc1cn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)nc1C.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole?
The InChIKey is KRUHJVDYAKTJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3S2/c1-9(2)23-16-15(12-5-6-13(18)14(19)7-12)20-17(24-16)22-8-10(3)11(4)21-22/h5-9H,1-4H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole?
4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole has a molecular weight of 398.38 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole is sourced from PubChem (CID 159221866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).