1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine

C17H13FN4S2 — CID 2320295

IUPAC1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine
SMILESCc1nn(-c2nc3ccccc3s2)c(N)c1Sc1ccc(F)cc1
InChIInChI=1S/C17H13FN4S2/c1-10-15(23-12-8-6-11(18)7-9-12)16(19)22(21-10)17-20-13-4-2-3-5-14(13)24-17/h2-9H,19H2,1H3
InChIKeyWQULVOUQEHSSMH-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.66
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine

1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine (PubChem CID 2320295) has the molecular formula C17H13FN4S2 and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine
PubChem CID2320295
Molecular FormulaC17H13FN4S2
Molecular Weight356.45 g/mol
Exact Mass356.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine
SMILESCc1nn(-c2nc3ccccc3s2)c(N)c1Sc1ccc(F)cc1
InChIInChI=1S/C17H13FN4S2/c1-10-15(23-12-8-6-11(18)7-9-12)16(19)22(21-10)17-20-13-4-2-3-5-14(13)24-17/h2-9H,19H2,1H3
InChIKeyWQULVOUQEHSSMH-UHFFFAOYSA-N
XLogP4.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine (CID 2320295) is 1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine is Cc1nn(-c2nc3ccccc3s2)c(N)c1Sc1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine?
The InChIKey is WQULVOUQEHSSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4S2/c1-10-15(23-12-8-6-11(18)7-9-12)16(19)22(21-10)17-20-13-4-2-3-5-14(13)24-17/h2-9H,19H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine?
1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine has a molecular weight of 356.45 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-3-methylpyrazol-5-amine is sourced from PubChem (CID 2320295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).