bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate

C24H16N4O8S2 — CID 175265123

IUPACbis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)ONC(=O)Oc1ncsc1-c1ccccc1)ONC(=O)Oc1ncsc1-c1ccccc1
InChIInChI=1S/C24H16N4O8S2/c29-17(35-27-23(31)33-21-19(37-13-25-21)15-7-3-1-4-8-15)11-12-18(30)36-28-24(32)34-22-20(38-14-26-22)16-9-5-2-6-10-16/h1-14H,(H,27,31)(H,28,32)/b12-11+
InChIKeyKUXNYYCEQLQPFK-VAWYXSNFSA-N
MW552.55 g/mol
LogP4.28
Rot. Bonds6

About bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate

bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate (PubChem CID 175265123) has the molecular formula C24H16N4O8S2 and a molecular weight of 552.55 g/mol. Its IUPAC name is bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate
PubChem CID175265123
Molecular FormulaC24H16N4O8S2
Molecular Weight552.55 g/mol
Exact Mass552.04
IUPAC Namebis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)ONC(=O)Oc1ncsc1-c1ccccc1)ONC(=O)Oc1ncsc1-c1ccccc1
InChIInChI=1S/C24H16N4O8S2/c29-17(35-27-23(31)33-21-19(37-13-25-21)15-7-3-1-4-8-15)11-12-18(30)36-28-24(32)34-22-20(38-14-26-22)16-9-5-2-6-10-16/h1-14H,(H,27,31)(H,28,32)/b12-11+
InChIKeyKUXNYYCEQLQPFK-VAWYXSNFSA-N
XLogP4.28
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(phenoxycarbonylamino) (E)-but-2-enedioate
CID 88500231
(5-phenyl-1,3-thiazol-4-yl)carbamic acid;hydrochloride
CID 68594748
[5-(3,4-dichlorophenyl)-1,3-thiazol-4-yl] hydrogen carbonate
CID 70365390
[5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate
CID 25005834
N',N'-diethyl-5-phenyl-1,3-thiazole-4-carbohydrazide
CID 174643362
1-azabicyclo[2.2.1]heptan-4-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291575
1-azabicyclo[3.2.2]nonan-5-ylmethyl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291257
1-azabicyclo[3.2.1]octan-3-ylmethyl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291539
1-azabicyclo[3.2.1]octan-4-ylmethyl N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride
CID 161456237
N-(1,3-benzodioxol-5-yl)-5-phenyl-1,3-thiazole-4-carboxamide
CID 110650976
methyl 2-formamido-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 175819788
[5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate
CID 153423206

Frequently Asked Questions

What is the IUPAC name of bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate?
The IUPAC name of bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate (CID 175265123) is bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate.
What is the SMILES notation for bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate?
The canonical SMILES for bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate is O=C(/C=C/C(=O)ONC(=O)Oc1ncsc1-c1ccccc1)ONC(=O)Oc1ncsc1-c1ccccc1.
What is the InChIKey of bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate?
The InChIKey is KUXNYYCEQLQPFK-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H16N4O8S2/c29-17(35-27-23(31)33-21-19(37-13-25-21)15-7-3-1-4-8-15)11-12-18(30)36-28-24(32)34-22-20(38-14-26-22)16-9-5-2-6-10-16/h1-14H,(H,27,31)(H,28,32)/b12-11+.
What are the key properties of bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate?
bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate has a molecular weight of 552.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate is sourced from PubChem (CID 175265123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).