5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole

C8H7ClIN3OS — CID 130580275

IUPAC5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole
SMILESCOc1nc(-n2cc(I)cn2)c(CCl)s1
InChIInChI=1S/C8H7ClIN3OS/c1-14-8-12-7(6(2-9)15-8)13-4-5(10)3-11-13/h3-4H,2H2,1H3
InChIKeyPQOCGUPPBZYYHY-UHFFFAOYSA-N
MW355.59 g/mol
LogP2.68
Rot. Bonds3

About 5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole

5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole (PubChem CID 130580275) has the molecular formula C8H7ClIN3OS and a molecular weight of 355.59 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole
PubChem CID130580275
Molecular FormulaC8H7ClIN3OS
Molecular Weight355.59 g/mol
Exact Mass354.90
IUPAC Name5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole
SMILESCOc1nc(-n2cc(I)cn2)c(CCl)s1
InChIInChI=1S/C8H7ClIN3OS/c1-14-8-12-7(6(2-9)15-8)13-4-5(10)3-11-13/h3-4H,2H2,1H3
InChIKeyPQOCGUPPBZYYHY-UHFFFAOYSA-N
XLogP2.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.59
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole (CID 130580275) is 5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole is COc1nc(-n2cc(I)cn2)c(CCl)s1.
What is the InChIKey of 5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole?
The InChIKey is PQOCGUPPBZYYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClIN3OS/c1-14-8-12-7(6(2-9)15-8)13-4-5(10)3-11-13/h3-4H,2H2,1H3.
What are the key properties of 5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole?
5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole has a molecular weight of 355.59 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(4-iodopyrazol-1-yl)-2-methoxy-1,3-thiazole is sourced from PubChem (CID 130580275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).