ethyl 5-phenyliminodithiazole-4-carboxylate

C11H10N2O2S2 — CID 44569429

IUPACethyl 5-phenyliminodithiazole-4-carboxylate
SMILESCCOC(=O)c1nss/c1=N\c1ccccc1
InChIInChI=1S/C11H10N2O2S2/c1-2-15-11(14)9-10(16-17-13-9)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b12-10-
InChIKeyWLXSTQWTBRADHP-BENRWUELSA-N
MW266.35 g/mol
LogP2.61
Rot. Bonds3

About ethyl 5-phenyliminodithiazole-4-carboxylate

ethyl 5-phenyliminodithiazole-4-carboxylate (PubChem CID 44569429) has the molecular formula C11H10N2O2S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is ethyl 5-phenyliminodithiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyliminodithiazole-4-carboxylate
PubChem CID44569429
Molecular FormulaC11H10N2O2S2
Molecular Weight266.35 g/mol
Exact Mass266.02
IUPAC Nameethyl 5-phenyliminodithiazole-4-carboxylate
SMILESCCOC(=O)c1nss/c1=N\c1ccccc1
InChIInChI=1S/C11H10N2O2S2/c1-2-15-11(14)9-10(16-17-13-9)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b12-10-
InChIKeyWLXSTQWTBRADHP-BENRWUELSA-N
XLogP2.61
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Phenylimino)-3,3,3-trifluoropropionic acid ethyl ester
CID 15273553
Ethyl 3-(4-fluorophenyl)iminobutanoate
CID 139237300
4-Phenyliminooxolan-2-one
CID 57249190
Ethyl 4-methyl-2-(phenylimino)-2,5-dihydro-1,3-thiazole-5-carboxylate
CID 365858
Ethyl 2-fluoro-2-phenyliminoacetate
CID 139818709
Ethyl 3-[(2-fluorophenyl)imino]butanoate
CID 46741292
(E)-Ethyl 2-(3,4-difluorophenylimino)propanoate
CID 74889461
Ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate
CID 162539822
Methyl 2-cyano-2-phenyliminoacetate
CID 10845283
Diethyl (phenylimino)propanedioate
CID 12813542
Methyl 2-phenyliminopropanoate
CID 13050335
Ethyl (5-phenyliminodithiol-3-yl)sulfanylformate
CID 13306660

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyliminodithiazole-4-carboxylate?
The IUPAC name of ethyl 5-phenyliminodithiazole-4-carboxylate (CID 44569429) is ethyl 5-phenyliminodithiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-phenyliminodithiazole-4-carboxylate?
The canonical SMILES for ethyl 5-phenyliminodithiazole-4-carboxylate is CCOC(=O)c1nss/c1=N\c1ccccc1.
What is the InChIKey of ethyl 5-phenyliminodithiazole-4-carboxylate?
The InChIKey is WLXSTQWTBRADHP-BENRWUELSA-N. The full InChI is InChI=1S/C11H10N2O2S2/c1-2-15-11(14)9-10(16-17-13-9)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b12-10-.
What are the key properties of ethyl 5-phenyliminodithiazole-4-carboxylate?
ethyl 5-phenyliminodithiazole-4-carboxylate has a molecular weight of 266.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyliminodithiazole-4-carboxylate is sourced from PubChem (CID 44569429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).