2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline

C16H13ClN2S — CID 61270125

IUPAC2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccccc1-c1csc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13ClN2S/c17-12-7-5-11(6-8-12)9-16-19-15(10-20-16)13-3-1-2-4-14(13)18/h1-8,10H,9,18H2
InChIKeyOFIVUXRLSIQCHN-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.64
Rot. Bonds3

About 2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline

2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline (PubChem CID 61270125) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline
PubChem CID61270125
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccccc1-c1csc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13ClN2S/c17-12-7-5-11(6-8-12)9-16-19-15(10-20-16)13-3-1-2-4-14(13)18/h1-8,10H,9,18H2
InChIKeyOFIVUXRLSIQCHN-UHFFFAOYSA-N
XLogP4.64
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline (CID 61270125) is 2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline is Nc1ccccc1-c1csc(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is OFIVUXRLSIQCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-12-7-5-11(6-8-12)9-16-19-15(10-20-16)13-3-1-2-4-14(13)18/h1-8,10H,9,18H2.
What are the key properties of 2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 300.81 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 61270125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).