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

C15H14BrClFN3OS — CID 163934139

IUPAC1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3c(F)c(Br)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C15H14BrClFN3OS/c1-3-11(22)20-4-5-21(8(2)7-20)15-9-6-10(17)12(16)13(18)14(9)19-23-15/h3,6,8H,1,4-5,7H2,2H3/t8-/m0/s1
InChIKeyRLFSRBZSPTUCOM-QMMMGPOBSA-N
MW418.72 g/mol
LogP4.07
Rot. Bonds2

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

1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 163934139) has the molecular formula C15H14BrClFN3OS and a molecular weight of 418.72 g/mol. Its IUPAC name is 1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID163934139
Molecular FormulaC15H14BrClFN3OS
Molecular Weight418.72 g/mol
Exact Mass416.97
IUPAC Name1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3c(F)c(Br)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C15H14BrClFN3OS/c1-3-11(22)20-4-5-21(8(2)7-20)15-9-6-10(17)12(16)13(18)14(9)19-23-15/h3,6,8H,1,4-5,7H2,2H3/t8-/m0/s1
InChIKeyRLFSRBZSPTUCOM-QMMMGPOBSA-N
XLogP4.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 135165526
1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 135148922
7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one
CID 177310529
1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 122602009
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 171484065
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-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146624853
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
1-[(3R)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 145168615
1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 167076216
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 163934139) is 1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2snc3c(F)c(Br)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is RLFSRBZSPTUCOM-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14BrClFN3OS/c1-3-11(22)20-4-5-21(8(2)7-20)15-9-6-10(17)12(16)13(18)14(9)19-23-15/h3,6,8H,1,4-5,7H2,2H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 418.72 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163934139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).