4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole

C16H13ClN2OS — CID 100639922

IUPAC4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole
SMILESClc1cnccc1-c1csc(COCc2ccccc2)n1
InChIInChI=1S/C16H13ClN2OS/c17-14-8-18-7-6-13(14)15-11-21-16(19-15)10-20-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2
InChIKeyXSSMEEKQURBUBL-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.58
Rot. Bonds5

About 4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole

4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole (PubChem CID 100639922) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole
PubChem CID100639922
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole
SMILESClc1cnccc1-c1csc(COCc2ccccc2)n1
InChIInChI=1S/C16H13ClN2OS/c17-14-8-18-7-6-13(14)15-11-21-16(19-15)10-20-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2
InChIKeyXSSMEEKQURBUBL-UHFFFAOYSA-N
XLogP4.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole?
The IUPAC name of 4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole (CID 100639922) is 4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole.
What is the SMILES notation for 4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole?
The canonical SMILES for 4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole is Clc1cnccc1-c1csc(COCc2ccccc2)n1.
What is the InChIKey of 4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole?
The InChIKey is XSSMEEKQURBUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-14-8-18-7-6-13(14)15-11-21-16(19-15)10-20-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2.
What are the key properties of 4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole?
4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole has a molecular weight of 316.81 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-pyridinyl)-2-(phenylmethoxymethyl)-1,3-thiazole is sourced from PubChem (CID 100639922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).