3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

C23H21N3O3S — CID 7577702

IUPAC3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccc2sc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc2c1C
InChIInChI=1S/C23H21N3O3S/c1-14-7-8-19-20(15(14)2)24-23(30-19)26-11-9-25(10-12-26)21(27)17-13-16-5-3-4-6-18(16)29-22(17)28/h3-8,13H,9-12H2,1-2H3
InChIKeyNZBWDLWLMJDHAN-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.98
Rot. Bonds2

About 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 7577702) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
PubChem CID7577702
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccc2sc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc2c1C
InChIInChI=1S/C23H21N3O3S/c1-14-7-8-19-20(15(14)2)24-23(30-19)26-11-9-25(10-12-26)21(27)17-13-16-5-3-4-6-18(16)29-22(17)28/h3-8,13H,9-12H2,1-2H3
InChIKeyNZBWDLWLMJDHAN-UHFFFAOYSA-N
XLogP3.98
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.98
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-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41116826
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41115293
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41027410
3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25320022
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41074352
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
CID 41028543
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (CID 7577702) is 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is Cc1ccc2sc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc2c1C.
What is the InChIKey of 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is NZBWDLWLMJDHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-7-8-19-20(15(14)2)24-23(30-19)26-11-9-25(10-12-26)21(27)17-13-16-5-3-4-6-18(16)29-22(17)28/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 419.51 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 7577702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).