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

C25H21ClFN3O2S — CID 135148903

IUPAC1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3c(F)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C25H21ClFN3O2S/c1-3-20(31)29-10-12-30(13-11-29)25-17-14-18(26)22(23(27)24(17)28-33-25)21-16-7-5-4-6-15(16)8-9-19(21)32-2/h3-9,14H,1,10-13H2,2H3
InChIKeyKHIIRMDGTVWFLU-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.75
Rot. Bonds4

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

1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 135148903) has the molecular formula C25H21ClFN3O2S and a molecular weight of 481.98 g/mol. Its IUPAC name is 1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID135148903
Molecular FormulaC25H21ClFN3O2S
Molecular Weight481.98 g/mol
Exact Mass481.10
IUPAC Name1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3c(F)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C25H21ClFN3O2S/c1-3-20(31)29-10-12-30(13-11-29)25-17-14-18(26)22(23(27)24(17)28-33-25)21-16-7-5-4-6-15(16)8-9-19(21)32-2/h3-9,14H,1,10-13H2,2H3
InChIKeyKHIIRMDGTVWFLU-UHFFFAOYSA-N
XLogP5.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019158
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
5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole
CID 167075241
1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
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
1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601982
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
CID 161130614
CID 161130614
(E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 167076047
1-[4-[5-chloro-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 137297894
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;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane
CID 158149935
4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid
CID 135148754

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2snc3c(F)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KHIIRMDGTVWFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2S/c1-3-20(31)29-10-12-30(13-11-29)25-17-14-18(26)22(23(27)24(17)28-33-25)21-16-7-5-4-6-15(16)8-9-19(21)32-2/h3-9,14H,1,10-13H2,2H3.
What are the key properties of 1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 481.98 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135148903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).