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

C28H27ClFN3O2S — CID 135165602

IUPAC1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one
SMILESC=C(CCC)C(=O)N1CCN(c2snc3c(F)c(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C28H27ClFN3O2S/c1-4-7-17(2)27(34)32-10-12-33(13-11-32)28-22-16-23(29)24(25(30)26(22)31-36-28)21-15-19(35-3)14-18-8-5-6-9-20(18)21/h5-6,8-9,14-16H,2,4,7,10-13H2,1,3H3
InChIKeyPVEYUIZOKYQMBU-UHFFFAOYSA-N
MW524.06 g/mol
LogP6.92
Rot. Bonds6

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

1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one (PubChem CID 135165602) has the molecular formula C28H27ClFN3O2S and a molecular weight of 524.06 g/mol. Its IUPAC name is 1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one
PubChem CID135165602
Molecular FormulaC28H27ClFN3O2S
Molecular Weight524.06 g/mol
Exact Mass523.15
IUPAC Name1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one
SMILESC=C(CCC)C(=O)N1CCN(c2snc3c(F)c(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C28H27ClFN3O2S/c1-4-7-17(2)27(34)32-10-12-33(13-11-32)28-22-16-23(29)24(25(30)26(22)31-36-28)21-15-19(35-3)14-18-8-5-6-9-20(18)21/h5-6,8-9,14-16H,2,4,7,10-13H2,1,3H3
InChIKeyPVEYUIZOKYQMBU-UHFFFAOYSA-N
XLogP6.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one with MolForge

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Related Compounds

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
4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid
CID 135148754
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
(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-[(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-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 135188362
5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole
CID 135176816
CID 164969232
CID 164969232
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
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
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
CID 158706747
CID 158706747

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one?
The IUPAC name of 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) is 1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one?
The canonical SMILES for 1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one is C=C(CCC)C(=O)N1CCN(c2snc3c(F)c(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one?
The InChIKey is PVEYUIZOKYQMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O2S/c1-4-7-17(2)27(34)32-10-12-33(13-11-32)28-22-16-23(29)24(25(30)26(22)31-36-28)21-15-19(35-3)14-18-8-5-6-9-20(18)21/h5-6,8-9,14-16H,2,4,7,10-13H2,1,3H3.
What are the key properties of 1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one?
1-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one has a molecular weight of 524.06 g/mol, XLogP of 6.92, 6 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-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one is sourced from PubChem (CID 135165602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).