[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

C24H28N2O10S2 — CID 10962821

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCCN1C(=O)/C(=C/c2cccs2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H28N2O10S2/c1-6-26-22(31)17(10-16-8-7-9-37-16)25-24(26)38-23-21(35-15(5)30)20(34-14(4)29)19(33-13(3)28)18(36-23)11-32-12(2)27/h7-10,18-21,23H,6,11H2,1-5H3/b17-10-/t18-,19-,20+,21-,23+/m1/s1
InChIKeyCHIVTWAWWBOOEK-VPYPNMMPSA-N
MW568.63 g/mol
LogP2.12
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 10962821) has the molecular formula C24H28N2O10S2 and a molecular weight of 568.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
PubChem CID10962821
Molecular FormulaC24H28N2O10S2
Molecular Weight568.63 g/mol
Exact Mass568.12
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCCN1C(=O)/C(=C/c2cccs2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H28N2O10S2/c1-6-26-22(31)17(10-16-8-7-9-37-16)25-24(26)38-23-21(35-15(5)30)20(34-14(4)29)19(33-13(3)28)18(36-23)11-32-12(2)27/h7-10,18-21,23H,6,11H2,1-5H3/b17-10-/t18-,19-,20+,21-,23+/m1/s1
InChIKeyCHIVTWAWWBOOEK-VPYPNMMPSA-N
XLogP2.12
TPSA147.10 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 10962821) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is CCN1C(=O)/C(=C/c2cccs2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is CHIVTWAWWBOOEK-VPYPNMMPSA-N. The full InChI is InChI=1S/C24H28N2O10S2/c1-6-26-22(31)17(10-16-8-7-9-37-16)25-24(26)38-23-21(35-15(5)30)20(34-14(4)29)19(33-13(3)28)18(36-23)11-32-12(2)27/h7-10,18-21,23H,6,11H2,1-5H3/b17-10-/t18-,19-,20+,21-,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 568.63 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-ethyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10962821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).