ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate

C19H24N4O4S2 — CID 3237774

IUPACethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3ccccc3n2C)CC1
InChIInChI=1S/C19H24N4O4S2/c1-3-27-19(26)23-10-8-22(9-11-23)17(25)13-28-12-16(24)20-18-21(2)14-6-4-5-7-15(14)29-18/h4-7H,3,8-13H2,1-2H3/b20-18-
InChIKeyIPPICVQUJGDJOR-ZZEZOPTASA-N
MW436.56 g/mol
LogP1.70
Rot. Bonds5

About ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 3237774) has the molecular formula C19H24N4O4S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID3237774
Molecular FormulaC19H24N4O4S2
Molecular Weight436.56 g/mol
Exact Mass436.12
IUPAC Nameethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3ccccc3n2C)CC1
InChIInChI=1S/C19H24N4O4S2/c1-3-27-19(26)23-10-8-22(9-11-23)17(25)13-28-12-16(24)20-18-21(2)14-6-4-5-7-15(14)29-18/h4-7H,3,8-13H2,1-2H3/b20-18-
InChIKeyIPPICVQUJGDJOR-ZZEZOPTASA-N
XLogP1.70
TPSA84.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)acetamide
CID 3238397
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3242753
(Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)-6-fluorobenzo[d]thiazol-3(2H)-yl)acetate
CID 3604296
3-(benzenesulfonyl)-N-[(2E)-3-(2-methoxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]propanamide
CID 24892236
ethyl 4-[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]piperazine-1-carboxylate
CID 3242467
Ethyl 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperazine-1-carboxylate
CID 2402623
(Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-((2-morpholino-2-oxoethyl)thio)acetamide
CID 3237163
(Z)-S-(2-((3-ethylbenzo[d]thiazol-2(3H)-ylidene)amino)-2-oxoethyl) ethanethioate
CID 3237316
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 3239004
(Z)-2-((2-morpholino-2-oxoethyl)thio)-N-(3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-ylidene)acetamide
CID 3240245
S-[2-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3242780
S-(2-{[(2Z)-6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl) ethanethioate
CID 3244663

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (CID 3237774) is ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3ccccc3n2C)CC1.
What is the InChIKey of ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is IPPICVQUJGDJOR-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H24N4O4S2/c1-3-27-19(26)23-10-8-22(9-11-23)17(25)13-28-12-16(24)20-18-21(2)14-6-4-5-7-15(14)29-18/h4-7H,3,8-13H2,1-2H3/b20-18-.
What are the key properties of ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3237774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).