[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C21H21FN4OS2 — CID 2385014

IUPAC[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-n2c(N)c(C(=O)N3CCN(c4ccccc4F)CC3)sc2=S)cc1
InChIInChI=1S/C21H21FN4OS2/c1-14-6-8-15(9-7-14)26-19(23)18(29-21(26)28)20(27)25-12-10-24(11-13-25)17-5-3-2-4-16(17)22/h2-9H,10-13,23H2,1H3
InChIKeyPMLLEJTXHYQOED-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.26
Rot. Bonds3

About [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 2385014) has the molecular formula C21H21FN4OS2 and a molecular weight of 428.56 g/mol. Its IUPAC name is [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID2385014
Molecular FormulaC21H21FN4OS2
Molecular Weight428.56 g/mol
Exact Mass428.11
IUPAC Name[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-n2c(N)c(C(=O)N3CCN(c4ccccc4F)CC3)sc2=S)cc1
InChIInChI=1S/C21H21FN4OS2/c1-14-6-8-15(9-7-14)26-19(23)18(29-21(26)28)20(27)25-12-10-24(11-13-25)17-5-3-2-4-16(17)22/h2-9H,10-13,23H2,1H3
InChIKeyPMLLEJTXHYQOED-UHFFFAOYSA-N
XLogP4.26
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 2385014) is [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is Cc1ccc(-n2c(N)c(C(=O)N3CCN(c4ccccc4F)CC3)sc2=S)cc1.
What is the InChIKey of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is PMLLEJTXHYQOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS2/c1-14-6-8-15(9-7-14)26-19(23)18(29-21(26)28)20(27)25-12-10-24(11-13-25)17-5-3-2-4-16(17)22/h2-9H,10-13,23H2,1H3.
What are the key properties of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 428.56 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2385014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).