3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one

C20H17N3O2S — CID 71621990

IUPAC3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESO=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O2S/c24-20-15(19-22-16-3-1-2-4-18(16)26-19)11-13-5-6-14(12-17(13)25-20)23-9-7-21-8-10-23/h1-6,11-12,21H,7-10H2
InChIKeyLRAGEJPCNKMCHP-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.48
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one

3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one (PubChem CID 71621990) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
PubChem CID71621990
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESO=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O2S/c24-20-15(19-22-16-3-1-2-4-18(16)26-19)11-13-5-6-14(12-17(13)25-20)23-9-7-21-8-10-23/h1-6,11-12,21H,7-10H2
InChIKeyLRAGEJPCNKMCHP-UHFFFAOYSA-N
XLogP3.48
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
CID 137366846
3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622539
3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
CID 71622682
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
CID 88742087
3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 160737925
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one
CID 78137032
2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162687736
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
CID 3701094
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one
CID 59685525

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one (CID 71621990) is 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one is O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The InChIKey is LRAGEJPCNKMCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c24-20-15(19-22-16-3-1-2-4-18(16)26-19)11-13-5-6-14(12-17(13)25-20)23-9-7-21-8-10-23/h1-6,11-12,21H,7-10H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 363.44 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 71621990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).