1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one

C25H21ClFN3O3S — CID 135165523

IUPAC1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CO
InChIInChI=1S/C25H21ClFN3O3S/c1-2-21(33)30-8-7-29(12-15(30)13-31)25-19-11-20(26)22(23(27)24(19)28-34-25)18-10-16(32)9-14-5-3-4-6-17(14)18/h2-6,9-11,15,31-32H,1,7-8,12-13H2/t15-/m1/s1
InChIKeyCEORXFIIBITIMZ-OAHLLOKOSA-N
MW497.98 g/mol
LogP4.81
Rot. Bonds4

About 1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 135165523) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is 1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID135165523
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Name1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CO
InChIInChI=1S/C25H21ClFN3O3S/c1-2-21(33)30-8-7-29(12-15(30)13-31)25-19-11-20(26)22(23(27)24(19)28-34-25)18-10-16(32)9-14-5-3-4-6-17(14)18/h2-6,9-11,15,31-32H,1,7-8,12-13H2/t15-/m1/s1
InChIKeyCEORXFIIBITIMZ-OAHLLOKOSA-N
XLogP4.81
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R)-1-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-methylazetidin-3-yl]but-3-en-2-one
CID 147434536
2-[(2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-oxoethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156885507
N-[(2R,3S)-1-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-methylazetidin-3-yl]prop-2-enamide
CID 135175870
1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 135148882
4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol
CID 146289771
4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol
CID 142388241
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019035
1-[4-[6-chloro-2-[(1-ethylpyrrolidin-3-yl)amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328463
1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 135148903
1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 135148735
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(oxan-4-ylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602186
1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one
CID 135165602

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one (CID 135165523) is 1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CO.
What is the InChIKey of 1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CEORXFIIBITIMZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c1-2-21(33)30-8-7-29(12-15(30)13-31)25-19-11-20(26)22(23(27)24(19)28-34-25)18-10-16(32)9-14-5-3-4-6-17(14)18/h2-6,9-11,15,31-32H,1,7-8,12-13H2/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 497.98 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135165523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).