3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

C22H18ClN3O3S — CID 41116826

IUPAC3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccc(Cl)c2sc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc12
InChIInChI=1S/C22H18ClN3O3S/c1-13-6-7-16(23)19-18(13)24-22(30-19)26-10-8-25(9-11-26)20(27)15-12-14-4-2-3-5-17(14)29-21(15)28/h2-7,12H,8-11H2,1H3
InChIKeyWSBARTWTXISSBJ-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.33
Rot. Bonds2

About 3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 41116826) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
PubChem CID41116826
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccc(Cl)c2sc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc12
InChIInChI=1S/C22H18ClN3O3S/c1-13-6-7-16(23)19-18(13)24-22(30-19)26-10-8-25(9-11-26)20(27)15-12-14-4-2-3-5-17(14)29-21(15)28/h2-7,12H,8-11H2,1H3
InChIKeyWSBARTWTXISSBJ-UHFFFAOYSA-N
XLogP4.33
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41074352
3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 7577702
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7540355
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
(2-chlorophenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539889
3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41115293
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone
CID 41116855
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028400
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 16879932
1,3-benzothiazol-2-yl-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 26843285
3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25320022

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (CID 41116826) is 3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc12.
What is the InChIKey of 3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is WSBARTWTXISSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-13-6-7-16(23)19-18(13)24-22(30-19)26-10-8-25(9-11-26)20(27)15-12-14-4-2-3-5-17(14)29-21(15)28/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 439.92 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 41116826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).