N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H16FN5O2S3 — CID 4965237

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1
InChIInChI=1S/C20H16FN5O2S3/c1-28-16-5-3-2-4-14(16)22-19-25-26-20(31-19)30-11-17(27)24-18-23-15(10-29-18)12-6-8-13(21)9-7-12/h2-10H,11H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyODKKULJGHSVORY-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.28
Rot. Bonds8

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4965237) has the molecular formula C20H16FN5O2S3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID4965237
Molecular FormulaC20H16FN5O2S3
Molecular Weight473.58 g/mol
Exact Mass473.05
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1
InChIInChI=1S/C20H16FN5O2S3/c1-28-16-5-3-2-4-14(16)22-19-25-26-20(31-19)30-11-17(27)24-18-23-15(10-29-18)12-6-8-13(21)9-7-12/h2-10H,11H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyODKKULJGHSVORY-UHFFFAOYSA-N
XLogP5.28
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 4965237) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1.
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ODKKULJGHSVORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S3/c1-28-16-5-3-2-4-14(16)22-19-25-26-20(31-19)30-11-17(27)24-18-23-15(10-29-18)12-6-8-13(21)9-7-12/h2-10H,11H2,1H3,(H,22,25)(H,23,24,27).
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4965237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).