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

C27H27ClFN3O2S — CID 142388241

IUPAC4-[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
SMILESC=CCOCN1C[C@H](C)N(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C27H27ClFN3O2S/c1-4-9-34-15-31-13-16(2)32(17(3)14-31)27-22-12-23(28)24(25(29)26(22)30-35-27)21-11-19(33)10-18-7-5-6-8-20(18)21/h4-8,10-12,16-17,33H,1,9,13-15H2,2-3H3/t16-,17-/m0/s1
InChIKeyXDMHRCPMWZDXNK-IRXDYDNUSA-N
MW512.05 g/mol
LogP6.67
Rot. Bonds6

About 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

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 (PubChem CID 142388241) has the molecular formula C27H27ClFN3O2S and a molecular weight of 512.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID142388241
Molecular FormulaC27H27ClFN3O2S
Molecular Weight512.05 g/mol
Exact Mass511.15
IUPAC Name4-[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
SMILESC=CCOCN1C[C@H](C)N(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C27H27ClFN3O2S/c1-4-9-34-15-31-13-16(2)32(17(3)14-31)27-22-12-23(28)24(25(29)26(22)30-35-27)21-11-19(33)10-18-7-5-6-8-20(18)21/h4-8,10-12,16-17,33H,1,9,13-15H2,2-3H3/t16-,17-/m0/s1
InChIKeyXDMHRCPMWZDXNK-IRXDYDNUSA-N
XLogP6.67
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(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-[(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
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
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170386801
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-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 153177586
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-(dimethylamino)-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170386808
4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol
CID 175854312
1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 158290366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOCN1C[C@H](C)N(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is XDMHRCPMWZDXNK-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H27ClFN3O2S/c1-4-9-34-15-31-13-16(2)32(17(3)14-31)27-22-12-23(28)24(25(29)26(22)30-35-27)21-11-19(33)10-18-7-5-6-8-20(18)21/h4-8,10-12,16-17,33H,1,9,13-15H2,2-3H3/t16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 512.05 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142388241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).