(Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C22H22ClN3O3S — CID 43982506

IUPAC(Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1OC
InChIInChI=1S/C22H22ClN3O3S/c1-28-17-8-6-15(14-18(17)29-2)7-9-20(27)25-10-12-26(13-11-25)22-24-21-16(23)4-3-5-19(21)30-22/h3-9,14H,10-13H2,1-2H3/b9-7-
InChIKeyMWSJOYOPKVRINE-CLFYSBASSA-N
MW443.96 g/mol
LogP4.33
Rot. Bonds5

About (Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 43982506) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is (Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID43982506
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name(Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1OC
InChIInChI=1S/C22H22ClN3O3S/c1-28-17-8-6-15(14-18(17)29-2)7-9-20(27)25-10-12-26(13-11-25)22-24-21-16(23)4-3-5-19(21)30-22/h3-9,14H,10-13H2,1-2H3/b9-7-
InChIKeyMWSJOYOPKVRINE-CLFYSBASSA-N
XLogP4.33
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982467
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7540089
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719218
(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 7539247
(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26872326
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833
(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 56579428
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 43982506) is (Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C\C(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1OC.
What is the InChIKey of (Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MWSJOYOPKVRINE-CLFYSBASSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-28-17-8-6-15(14-18(17)29-2)7-9-20(27)25-10-12-26(13-11-25)22-24-21-16(23)4-3-5-19(21)30-22/h3-9,14H,10-13H2,1-2H3/b9-7-.
What are the key properties of (Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 443.96 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 43982506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).