3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one

C20H21N3O4S3 — CID 53112833

IUPAC3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
SMILESCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)/C=C/c4cccs4)CC3)ccc21
InChIInChI=1S/C20H21N3O4S3/c1-2-23-17-7-6-16(14-18(17)29-20(23)25)30(26,27)22-11-9-21(10-12-22)19(24)8-5-15-4-3-13-28-15/h3-8,13-14H,2,9-12H2,1H3/b8-5+
InChIKeyZUSPEPVDTFFCMR-VMPITWQZSA-N
MW463.61 g/mol
LogP2.69
Rot. Bonds5

About 3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one

3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one (PubChem CID 53112833) has the molecular formula C20H21N3O4S3 and a molecular weight of 463.61 g/mol. Its IUPAC name is 3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
PubChem CID53112833
Molecular FormulaC20H21N3O4S3
Molecular Weight463.61 g/mol
Exact Mass463.07
IUPAC Name3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
SMILESCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)/C=C/c4cccs4)CC3)ccc21
InChIInChI=1S/C20H21N3O4S3/c1-2-23-17-7-6-16(14-18(17)29-20(23)25)30(26,27)22-11-9-21(10-12-22)19(24)8-5-15-4-3-13-28-15/h3-8,13-14H,2,9-12H2,1H3/b8-5+
InChIKeyZUSPEPVDTFFCMR-VMPITWQZSA-N
XLogP2.69
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112690
6-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 53112853
6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 71843396
(E)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26869435
3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 71843379
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
CID 53112774
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8641373
1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 53106237
6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
CID 53112799
6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384927
(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26868463

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one (CID 53112833) is 3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one is CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)/C=C/c4cccs4)CC3)ccc21.
What is the InChIKey of 3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The InChIKey is ZUSPEPVDTFFCMR-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21N3O4S3/c1-2-23-17-7-6-16(14-18(17)29-20(23)25)30(26,27)22-11-9-21(10-12-22)19(24)8-5-15-4-3-13-28-15/h3-8,13-14H,2,9-12H2,1H3/b8-5+.
What are the key properties of 3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one has a molecular weight of 463.61 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 53112833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).