2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline

C18H23FN4S3 — CID 143212202

IUPAC2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline
SMILESCCc1ccc(F)cc1NCCC1(C)CSC(CSc2nnc(C)s2)=N1
InChIInChI=1S/C18H23FN4S3/c1-4-13-5-6-14(19)9-15(13)20-8-7-18(3)11-25-16(21-18)10-24-17-23-22-12(2)26-17/h5-6,9,20H,4,7-8,10-11H2,1-3H3
InChIKeyWVQBJKVFXWTTKQ-UHFFFAOYSA-N
MW410.61 g/mol
LogP5.05
Rot. Bonds8

About 2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline

2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline (PubChem CID 143212202) has the molecular formula C18H23FN4S3 and a molecular weight of 410.61 g/mol. Its IUPAC name is 2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline.

Molecular Properties

Compound Name2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline
PubChem CID143212202
Molecular FormulaC18H23FN4S3
Molecular Weight410.61 g/mol
Exact Mass410.11
IUPAC Name2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline
SMILESCCc1ccc(F)cc1NCCC1(C)CSC(CSc2nnc(C)s2)=N1
InChIInChI=1S/C18H23FN4S3/c1-4-13-5-6-14(19)9-15(13)20-8-7-18(3)11-25-16(21-18)10-24-17-23-22-12(2)26-17/h5-6,9,20H,4,7-8,10-11H2,1-3H3
InChIKeyWVQBJKVFXWTTKQ-UHFFFAOYSA-N
XLogP5.05
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline?
The IUPAC name of 2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline (CID 143212202) is 2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline.
What is the SMILES notation for 2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline?
The canonical SMILES for 2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline is CCc1ccc(F)cc1NCCC1(C)CSC(CSc2nnc(C)s2)=N1.
What is the InChIKey of 2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline?
The InChIKey is WVQBJKVFXWTTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4S3/c1-4-13-5-6-14(19)9-15(13)20-8-7-18(3)11-25-16(21-18)10-24-17-23-22-12(2)26-17/h5-6,9,20H,4,7-8,10-11H2,1-3H3.
What are the key properties of 2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline?
2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline has a molecular weight of 410.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-fluoro-N-[2-[4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5H-1,3-thiazol-4-yl]ethyl]aniline is sourced from PubChem (CID 143212202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).