(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C17H16ClN3OS3 — CID 8702580

IUPAC(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)nc12
InChIInChI=1S/C17H16ClN3OS3/c1-23-11-3-2-4-12-15(11)19-17(25-12)21-9-7-20(8-10-21)16(22)13-5-6-14(18)24-13/h2-6H,7-10H2,1H3
InChIKeyCAFLRAYKGFLFLI-UHFFFAOYSA-N
MW409.99 g/mol
LogP4.70
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 8702580) has the molecular formula C17H16ClN3OS3 and a molecular weight of 409.99 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID8702580
Molecular FormulaC17H16ClN3OS3
Molecular Weight409.99 g/mol
Exact Mass409.01
IUPAC Name(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)nc12
InChIInChI=1S/C17H16ClN3OS3/c1-23-11-3-2-4-12-15(11)19-17(25-12)21-9-7-20(8-10-21)16(22)13-5-6-14(18)24-13/h2-6H,7-10H2,1H3
InChIKeyCAFLRAYKGFLFLI-UHFFFAOYSA-N
XLogP4.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.99
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083355
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25319377
N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081279
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 8702584
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole
CID 121081796
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41363046
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 25319629
(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115816
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 155975498

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 8702580) is (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CSc1cccc2sc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)nc12.
What is the InChIKey of (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is CAFLRAYKGFLFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS3/c1-23-11-3-2-4-12-15(11)19-17(25-12)21-9-7-20(8-10-21)16(22)13-5-6-14(18)24-13/h2-6H,7-10H2,1H3.
What are the key properties of (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 409.99 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 8702580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).