4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid

C24H19ClF3N3O3S — CID 135148754

IUPAC4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid
SMILESCOc1cc(-c2c(Cl)cc3c(N4CCN(C(=O)O)CC4C(F)F)snc3c2F)c2ccccc2c1
InChIInChI=1S/C24H19ClF3N3O3S/c1-34-13-8-12-4-2-3-5-14(12)15(9-13)19-17(25)10-16-21(20(19)26)29-35-23(16)31-7-6-30(24(32)33)11-18(31)22(27)28/h2-5,8-10,18,22H,6-7,11H2,1H3,(H,32,33)
InChIKeyKPFIKQVHRSPNJC-UHFFFAOYSA-N
MW521.95 g/mol
LogP6.35
Rot. Bonds4

About 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid

4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid (PubChem CID 135148754) has the molecular formula C24H19ClF3N3O3S and a molecular weight of 521.95 g/mol. Its IUPAC name is 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid
PubChem CID135148754
Molecular FormulaC24H19ClF3N3O3S
Molecular Weight521.95 g/mol
Exact Mass521.08
IUPAC Name4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid
SMILESCOc1cc(-c2c(Cl)cc3c(N4CCN(C(=O)O)CC4C(F)F)snc3c2F)c2ccccc2c1
InChIInChI=1S/C24H19ClF3N3O3S/c1-34-13-8-12-4-2-3-5-14(12)15(9-13)19-17(25)10-16-21(20(19)26)29-35-23(16)31-7-6-30(24(32)33)11-18(31)22(27)28/h2-5,8-10,18,22H,6-7,11H2,1H3,(H,32,33)
InChIKeyKPFIKQVHRSPNJC-UHFFFAOYSA-N
XLogP6.35
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.95
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-[(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
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-[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
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-[(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
(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 122602117

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid (CID 135148754) is 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid is COc1cc(-c2c(Cl)cc3c(N4CCN(C(=O)O)CC4C(F)F)snc3c2F)c2ccccc2c1.
What is the InChIKey of 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid?
The InChIKey is KPFIKQVHRSPNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O3S/c1-34-13-8-12-4-2-3-5-14(12)15(9-13)19-17(25)10-16-21(20(19)26)29-35-23(16)31-7-6-30(24(32)33)11-18(31)22(27)28/h2-5,8-10,18,22H,6-7,11H2,1H3,(H,32,33).
What are the key properties of 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid?
4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 521.95 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 135148754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).