3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one

C20H18FN3O2S — CID 141376638

IUPAC3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one
SMILESO=C1Oc2cc(N3CCNCC3)c(F)cc2CC1c1nc2ccccc2s1
InChIInChI=1S/C20H18FN3O2S/c21-14-10-12-9-13(19-23-15-3-1-2-4-18(15)27-19)20(25)26-17(12)11-16(14)24-7-5-22-6-8-24/h1-4,10-11,13,22H,5-9H2
InChIKeyKXUXAKJWNUSORT-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.09
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one

3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one (PubChem CID 141376638) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one
PubChem CID141376638
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one
SMILESO=C1Oc2cc(N3CCNCC3)c(F)cc2CC1c1nc2ccccc2s1
InChIInChI=1S/C20H18FN3O2S/c21-14-10-12-9-13(19-23-15-3-1-2-4-18(15)27-19)20(25)26-17(12)11-16(14)24-7-5-22-6-8-24/h1-4,10-11,13,22H,5-9H2
InChIKeyKXUXAKJWNUSORT-UHFFFAOYSA-N
XLogP3.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376612
3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one
CID 141376335
3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one
CID 141376466
4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one
CID 86741818
4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one
CID 88599496
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
7-(1,4-diazepan-1-yl)-3-pyrazolo[1,5-a]pyridin-2-yl-3,4-dihydrochromen-2-one
CID 141376538
4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
CID 88599524
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910
3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376524

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one (CID 141376638) is 3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one is O=C1Oc2cc(N3CCNCC3)c(F)cc2CC1c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The InChIKey is KXUXAKJWNUSORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c21-14-10-12-9-13(19-23-15-3-1-2-4-18(15)27-19)20(25)26-17(12)11-16(14)24-7-5-22-6-8-24/h1-4,10-11,13,22H,5-9H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one has a molecular weight of 383.45 g/mol, XLogP of 3.09, 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)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).