(2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate

C11H7ClINO2S — CID 1479754

IUPAC(2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate
SMILESO=C(OCc1cnc(Cl)s1)c1ccc(I)cc1
InChIInChI=1S/C11H7ClINO2S/c12-11-14-5-9(17-11)6-16-10(15)7-1-3-8(13)4-2-7/h1-5H,6H2
InChIKeyWBXHTOYJYZLVCC-UHFFFAOYSA-N
MW379.61 g/mol
LogP3.76
Rot. Bonds3

About (2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate

(2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate (PubChem CID 1479754) has the molecular formula C11H7ClINO2S and a molecular weight of 379.61 g/mol. Its IUPAC name is (2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate.

Molecular Properties

Compound Name(2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate
PubChem CID1479754
Molecular FormulaC11H7ClINO2S
Molecular Weight379.61 g/mol
Exact Mass378.89
IUPAC Name(2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate
SMILESO=C(OCc1cnc(Cl)s1)c1ccc(I)cc1
InChIInChI=1S/C11H7ClINO2S/c12-11-14-5-9(17-11)6-16-10(15)7-1-3-8(13)4-2-7/h1-5H,6H2
InChIKeyWBXHTOYJYZLVCC-UHFFFAOYSA-N
XLogP3.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.61
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate?
The IUPAC name of (2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate (CID 1479754) is (2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate.
What is the SMILES notation for (2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate?
The canonical SMILES for (2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate is O=C(OCc1cnc(Cl)s1)c1ccc(I)cc1.
What is the InChIKey of (2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate?
The InChIKey is WBXHTOYJYZLVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClINO2S/c12-11-14-5-9(17-11)6-16-10(15)7-1-3-8(13)4-2-7/h1-5H,6H2.
What are the key properties of (2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate?
(2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate has a molecular weight of 379.61 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-thiazol-5-yl)methyl 4-iodobenzoate is sourced from PubChem (CID 1479754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).