ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate

C15H19N3O5S2 — CID 100717872

IUPACethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1
InChIInChI=1S/C15H19N3O5S2/c1-3-23-14(19)17-6-8-18(9-7-17)25(21,22)11-4-5-12-13(10-11)24-15(20)16(12)2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyOBQOWXNHTNAPJN-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.06
Rot. Bonds3

About ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate

ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate (PubChem CID 100717872) has the molecular formula C15H19N3O5S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
PubChem CID100717872
Molecular FormulaC15H19N3O5S2
Molecular Weight385.47 g/mol
Exact Mass385.08
IUPAC Nameethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1
InChIInChI=1S/C15H19N3O5S2/c1-3-23-14(19)17-6-8-18(9-7-17)25(21,22)11-4-5-12-13(10-11)24-15(20)16(12)2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyOBQOWXNHTNAPJN-UHFFFAOYSA-N
XLogP1.06
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 53112753
6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 53112737
ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43946914
ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818643
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 95086867
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
CID 10070234
ethyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 6472834
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106163

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate (CID 100717872) is ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1.
What is the InChIKey of ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is OBQOWXNHTNAPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S2/c1-3-23-14(19)17-6-8-18(9-7-17)25(21,22)11-4-5-12-13(10-11)24-15(20)16(12)2/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate?
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 100717872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).