2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline

C14H10ClFN2S2 — CID 39975393

IUPAC2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline
SMILESFc1ccc(NCc2csc(-c3cccs3)n2)c(Cl)c1
InChIInChI=1S/C14H10ClFN2S2/c15-11-6-9(16)3-4-12(11)17-7-10-8-20-14(18-10)13-2-1-5-19-13/h1-6,8,17H,7H2
InChIKeyWGISYRGGHYVLBP-UHFFFAOYSA-N
MW324.83 g/mol
LogP5.28
Rot. Bonds4

About 2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline

2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 39975393) has the molecular formula C14H10ClFN2S2 and a molecular weight of 324.83 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID39975393
Molecular FormulaC14H10ClFN2S2
Molecular Weight324.83 g/mol
Exact Mass324.00
IUPAC Name2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline
SMILESFc1ccc(NCc2csc(-c3cccs3)n2)c(Cl)c1
InChIInChI=1S/C14H10ClFN2S2/c15-11-6-9(16)3-4-12(11)17-7-10-8-20-14(18-10)13-2-1-5-19-13/h1-6,8,17H,7H2
InChIKeyWGISYRGGHYVLBP-UHFFFAOYSA-N
XLogP5.28
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.83
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-fluorophenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 17450324
3-methyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-2-ol
CID 111421916
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
4-fluoro-2-iodo-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]aniline
CID 79759320
N-(5-fluoro-2-methylphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 9045051
N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 82515815
2-methyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]cyclopropan-1-amine
CID 115614557
2-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-fluoroaniline
CID 104921573
2-methoxy-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 82515813
3-fluoro-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]aniline
CID 43407819
2-chloro-N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 28878906
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 51178058

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline (CID 39975393) is 2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline is Fc1ccc(NCc2csc(-c3cccs3)n2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is WGISYRGGHYVLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2S2/c15-11-6-9(16)3-4-12(11)17-7-10-8-20-14(18-10)13-2-1-5-19-13/h1-6,8,17H,7H2.
What are the key properties of 2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline?
2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 324.83 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 39975393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).