3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline

C17H13Cl2FN2OS — CID 168584076

IUPAC3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline
SMILESFc1cccc(COc2ccc(NCc3cnc(Cl)s3)cc2Cl)c1
InChIInChI=1S/C17H13Cl2FN2OS/c18-15-7-13(21-8-14-9-22-17(19)24-14)4-5-16(15)23-10-11-2-1-3-12(20)6-11/h1-7,9,21H,8,10H2
InChIKeyUCDGUATYCVBDCB-UHFFFAOYSA-N
MW383.28 g/mol
LogP5.78
Rot. Bonds6

About 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline

3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline (PubChem CID 168584076) has the molecular formula C17H13Cl2FN2OS and a molecular weight of 383.28 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline
PubChem CID168584076
Molecular FormulaC17H13Cl2FN2OS
Molecular Weight383.28 g/mol
Exact Mass382.01
IUPAC Name3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline
SMILESFc1cccc(COc2ccc(NCc3cnc(Cl)s3)cc2Cl)c1
InChIInChI=1S/C17H13Cl2FN2OS/c18-15-7-13(21-8-14-9-22-17(19)24-14)4-5-16(15)23-10-11-2-1-3-12(20)6-11/h1-7,9,21H,8,10H2
InChIKeyUCDGUATYCVBDCB-UHFFFAOYSA-N
XLogP5.78
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.28
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline
CID 168581259
4-chloro-N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 3875368
N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126126042
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607
N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126119144
1-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]acetyl]imidazolidin-2-one
CID 34082442
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-methoxyacetamide
CID 33064342
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoroquinolin-6-amine
CID 168581212
2,6-dichloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168580497
4-bromo-3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168580141

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline?
The IUPAC name of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline (CID 168584076) is 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline is Fc1cccc(COc2ccc(NCc3cnc(Cl)s3)cc2Cl)c1.
What is the InChIKey of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline?
The InChIKey is UCDGUATYCVBDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2OS/c18-15-7-13(21-8-14-9-22-17(19)24-14)4-5-16(15)23-10-11-2-1-3-12(20)6-11/h1-7,9,21H,8,10H2.
What are the key properties of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline?
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline has a molecular weight of 383.28 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline is sourced from PubChem (CID 168584076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).