2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C19H16ClF2N3OS2 — CID 41116458

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIInChI=1S/C19H16ClF2N3OS2/c20-12-1-3-14(4-2-12)27-11-17(26)24-5-7-25(8-6-24)19-23-18-15(22)9-13(21)10-16(18)28-19/h1-4,9-10H,5-8,11H2
InChIKeyMRUDAXWQBMKLJK-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.67
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 41116458) has the molecular formula C19H16ClF2N3OS2 and a molecular weight of 439.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID41116458
Molecular FormulaC19H16ClF2N3OS2
Molecular Weight439.94 g/mol
Exact Mass439.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIInChI=1S/C19H16ClF2N3OS2/c20-12-1-3-14(4-2-12)27-11-17(26)24-5-7-25(8-6-24)19-23-18-15(22)9-13(21)10-16(18)28-19/h1-4,9-10H,5-8,11H2
InChIKeyMRUDAXWQBMKLJK-UHFFFAOYSA-N
XLogP4.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116390
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 43982569
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 16838873
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41115671
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41074436
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 41027596
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028399
1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 41116458) is 2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is O=C(CSc1ccc(Cl)cc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is MRUDAXWQBMKLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3OS2/c20-12-1-3-14(4-2-12)27-11-17(26)24-5-7-25(8-6-24)19-23-18-15(22)9-13(21)10-16(18)28-19/h1-4,9-10H,5-8,11H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 439.94 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 41116458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).