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

C15H19N3O2S2 — CID 2402623

IUPACethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2c(=S)sc3ccccc32)CC1
InChIInChI=1S/C15H19N3O2S2/c1-2-20-14(19)17-9-7-16(8-10-17)11-18-12-5-3-4-6-13(12)22-15(18)21/h3-6H,2,7-11H2,1H3
InChIKeyMKOFTRZXDFWEOS-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.16
Rot. Bonds3

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

ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate (PubChem CID 2402623) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate
PubChem CID2402623
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Nameethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2c(=S)sc3ccccc32)CC1
InChIInChI=1S/C15H19N3O2S2/c1-2-20-14(19)17-9-7-16(8-10-17)11-18-12-5-3-4-6-13(12)22-15(18)21/h3-6H,2,7-11H2,1H3
InChIKeyMKOFTRZXDFWEOS-UHFFFAOYSA-N
XLogP3.16
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Benzothiazolinethione, 3-(morpholinomethyl)-
CID 258808
3-(Piperidinomethyl)-2-benzothiazolinethione
CID 248759
3-[2-(4-Ethylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 5309485
3-Benzothiazolinecarboxylic acid, ethyl ester
CID 35528
ethyl 4-[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]piperazine-1-carboxylate
CID 3242467
Ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
CID 3237774
Ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
3-Benzothiazolinecarboxylic acid, 2-methoxy-, ethyl ester
CID 207824
3-[(diethylamino)methyl]-1,3-benzothiazol-2(3H)-one
CID 796404
ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
CID 70057401
Benzothiazol-2(3H)-one, 3-(1-piperidylmethyl)-
CID 566567
3-(4-Morpholinylmethyl)-1,3-benzothiazol-2(3H)-one
CID 567689

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate (CID 2402623) is ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cn2c(=S)sc3ccccc32)CC1.
What is the InChIKey of ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate?
The InChIKey is MKOFTRZXDFWEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-2-20-14(19)17-9-7-16(8-10-17)11-18-12-5-3-4-6-13(12)22-15(18)21/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate has a molecular weight of 337.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 2402623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).