1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate

C22H22N4O4S — CID 74380615

IUPAC1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
SMILESO=C(C=Cc1ccc(N2CCN(C(=O)OCc3nc4ccccc4s3)CC2)cc1)NO
InChIInChI=1S/C22H22N4O4S/c27-20(24-29)10-7-16-5-8-17(9-6-16)25-11-13-26(14-12-25)22(28)30-15-21-23-18-3-1-2-4-19(18)31-21/h1-10,29H,11-15H2,(H,24,27)
InChIKeySLOZMICNVIKCGO-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.27
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate

1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate (PubChem CID 74380615) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
PubChem CID74380615
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
SMILESO=C(C=Cc1ccc(N2CCN(C(=O)OCc3nc4ccccc4s3)CC2)cc1)NO
InChIInChI=1S/C22H22N4O4S/c27-20(24-29)10-7-16-5-8-17(9-6-16)25-11-13-26(14-12-25)22(28)30-15-21-23-18-3-1-2-4-19(18)31-21/h1-10,29H,11-15H2,(H,24,27)
InChIKeySLOZMICNVIKCGO-UHFFFAOYSA-N
XLogP3.27
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7594237
[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]-(4-phenylpiperazin-1-yl)methanone
CID 39954191
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9292883
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
(E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 166195199
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700
(4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
CID 24988404
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9034088

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate (CID 74380615) is 1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate is O=C(C=Cc1ccc(N2CCN(C(=O)OCc3nc4ccccc4s3)CC2)cc1)NO.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
The InChIKey is SLOZMICNVIKCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-20(24-29)10-7-16-5-8-17(9-6-16)25-11-13-26(14-12-25)22(28)30-15-21-23-18-3-1-2-4-19(18)31-21/h1-10,29H,11-15H2,(H,24,27).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 74380615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).