(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

C21H20ClN3OS — CID 7539247

IUPAC(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cccc2sc(N3CCN(C(=O)/C=C/c4ccccc4Cl)CC3)nc12
InChIInChI=1S/C21H20ClN3OS/c1-15-5-4-8-18-20(15)23-21(27-18)25-13-11-24(12-14-25)19(26)10-9-16-6-2-3-7-17(16)22/h2-10H,11-14H2,1H3/b10-9+
InChIKeyKYEDFIFVSBHSRL-MDZDMXLPSA-N
MW397.93 g/mol
LogP4.62
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 7539247) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID7539247
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cccc2sc(N3CCN(C(=O)/C=C/c4ccccc4Cl)CC3)nc12
InChIInChI=1S/C21H20ClN3OS/c1-15-5-4-8-18-20(15)23-21(27-18)25-13-11-24(12-14-25)19(26)10-9-16-6-2-3-7-17(16)22/h2-10H,11-14H2,1H3/b10-9+
InChIKeyKYEDFIFVSBHSRL-MDZDMXLPSA-N
XLogP4.62
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-6-fluorophenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982384
(Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 43982506
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
(E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763829
(E)-1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 7292665
1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237
(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7292534
(E)-3-(2-chlorophenyl)-1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122342356
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115816
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539271
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26843254

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 7539247) is (E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is Cc1cccc2sc(N3CCN(C(=O)/C=C/c4ccccc4Cl)CC3)nc12.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KYEDFIFVSBHSRL-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-15-5-4-8-18-20(15)23-21(27-18)25-13-11-24(12-14-25)19(26)10-9-16-6-2-3-7-17(16)22/h2-10H,11-14H2,1H3/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 397.93 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 7539247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).