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

C18H17N3O4S3 — CID 53112690

IUPAC6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
SMILESO=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C18H17N3O4S3/c22-17(6-3-13-2-1-11-26-13)20-7-9-21(10-8-20)28(24,25)14-4-5-15-16(12-14)27-18(23)19-15/h1-6,11-12H,7-10H2,(H,19,23)/b6-3+
InChIKeyJIQJLXLYWOHVQT-ZZXKWVIFSA-N
MW435.55 g/mol
LogP2.20
Rot. Bonds4

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

6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one (PubChem CID 53112690) has the molecular formula C18H17N3O4S3 and a molecular weight of 435.55 g/mol. Its IUPAC name is 6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
PubChem CID53112690
Molecular FormulaC18H17N3O4S3
Molecular Weight435.55 g/mol
Exact Mass435.04
IUPAC Name6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
SMILESO=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C18H17N3O4S3/c22-17(6-3-13-2-1-11-26-13)20-7-9-21(10-8-20)28(24,25)14-4-5-15-16(12-14)27-18(23)19-15/h1-6,11-12H,7-10H2,(H,19,23)/b6-3+
InChIKeyJIQJLXLYWOHVQT-ZZXKWVIFSA-N
XLogP2.20
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26869435
3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 53112833
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8641373
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-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 74511507
(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26868463
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8700205
(E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2446199
6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 95086861
N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide
CID 53112680
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one (CID 53112690) is 6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one is O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1.
What is the InChIKey of 6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The InChIKey is JIQJLXLYWOHVQT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H17N3O4S3/c22-17(6-3-13-2-1-11-26-13)20-7-9-21(10-8-20)28(24,25)14-4-5-15-16(12-14)27-18(23)19-15/h1-6,11-12H,7-10H2,(H,19,23)/b6-3+.
What are the key properties of 6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one has a molecular weight of 435.55 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 53112690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).