methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate

C20H14N4O2S2 — CID 168550479

IUPACmethyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1Sc1nc2ccccc2s1
InChIInChI=1S/C20H14N4O2S2/c1-26-19(25)18-17(22)12(10-21)11-24(18)14-7-3-5-9-16(14)28-20-23-13-6-2-4-8-15(13)27-20/h2-9,11H,22H2,1H3
InChIKeyFGVJUNIGPRVNGY-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.48
Rot. Bonds4

About methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168550479) has the molecular formula C20H14N4O2S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168550479
Molecular FormulaC20H14N4O2S2
Molecular Weight406.49 g/mol
Exact Mass406.06
IUPAC Namemethyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1Sc1nc2ccccc2s1
InChIInChI=1S/C20H14N4O2S2/c1-26-19(25)18-17(22)12(10-21)11-24(18)14-7-3-5-9-16(14)28-20-23-13-6-2-4-8-15(13)27-20/h2-9,11H,22H2,1H3
InChIKeyFGVJUNIGPRVNGY-UHFFFAOYSA-N
XLogP4.48
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
CID 168546707
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
CID 168546914
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid
CID 168550157
methyl 3-amino-4-cyano-1-[2-[(4-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546398
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-[2-(5-methylfuran-2-yl)phenyl]pyrrole-2-carboxylate
CID 168547447

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168550479) is methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1Sc1nc2ccccc2s1.
What is the InChIKey of methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is FGVJUNIGPRVNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S2/c1-26-19(25)18-17(22)12(10-21)11-24(18)14-7-3-5-9-16(14)28-20-23-13-6-2-4-8-15(13)27-20/h2-9,11H,22H2,1H3.
What are the key properties of methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168550479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).