3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one

C22H20ClN3O2S — CID 71621233

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)C[C@H](C)N1
InChIInChI=1S/C22H20ClN3O2S/c1-12-10-26(11-13(2)24-12)15-7-6-14-8-16(22(27)28-18(14)9-15)21-25-20-17(23)4-3-5-19(20)29-21/h3-9,12-13,24H,10-11H2,1-2H3/t12-,13+
InChIKeyNEHSOIGXWZCDTB-BETUJISGSA-N
MW425.94 g/mol
LogP4.91
Rot. Bonds2

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one (PubChem CID 71621233) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one
PubChem CID71621233
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)C[C@H](C)N1
InChIInChI=1S/C22H20ClN3O2S/c1-12-10-26(11-13(2)24-12)15-7-6-14-8-16(22(27)28-18(14)9-15)21-25-20-17(23)4-3-5-19(20)29-21/h3-9,12-13,24H,10-11H2,1-2H3/t12-,13+
InChIKeyNEHSOIGXWZCDTB-BETUJISGSA-N
XLogP4.91
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one (CID 71621233) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one is C[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)C[C@H](C)N1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one?
The InChIKey is NEHSOIGXWZCDTB-BETUJISGSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-12-10-26(11-13(2)24-12)15-7-6-14-8-16(22(27)28-18(14)9-15)21-25-20-17(23)4-3-5-19(20)29-21/h3-9,12-13,24H,10-11H2,1-2H3/t12-,13+.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one has a molecular weight of 425.94 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one is sourced from PubChem (CID 71621233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).