methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate

C23H23ClN2O11S — CID 53309693

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccccc2C(=O)Nc2ncc(Cl)s2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H23ClN2O11S/c1-10(27)33-16-17(34-11(2)28)19(35-12(3)29)22(37-18(16)21(31)32-4)36-14-8-6-5-7-13(14)20(30)26-23-25-9-15(24)38-23/h5-9,16-19,22H,1-4H3,(H,25,26,30)/t16-,17-,18-,19+,22+/m0/s1
InChIKeyZJVSFRYRJXDOIH-NJCLPOECSA-N
MW570.96 g/mol
LogP2.12
Rot. Bonds8

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate (PubChem CID 53309693) has the molecular formula C23H23ClN2O11S and a molecular weight of 570.96 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate
PubChem CID53309693
Molecular FormulaC23H23ClN2O11S
Molecular Weight570.96 g/mol
Exact Mass570.07
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccccc2C(=O)Nc2ncc(Cl)s2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H23ClN2O11S/c1-10(27)33-16-17(34-11(2)28)19(35-12(3)29)22(37-18(16)21(31)32-4)36-14-8-6-5-7-13(14)20(30)26-23-25-9-15(24)38-23/h5-9,16-19,22H,1-4H3,(H,25,26,30)/t16-,17-,18-,19+,22+/m0/s1
InChIKeyZJVSFRYRJXDOIH-NJCLPOECSA-N
XLogP2.12
TPSA165.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.96
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate (CID 53309693) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccccc2C(=O)Nc2ncc(Cl)s2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate?
The InChIKey is ZJVSFRYRJXDOIH-NJCLPOECSA-N. The full InChI is InChI=1S/C23H23ClN2O11S/c1-10(27)33-16-17(34-11(2)28)19(35-12(3)29)22(37-18(16)21(31)32-4)36-14-8-6-5-7-13(14)20(30)26-23-25-9-15(24)38-23/h5-9,16-19,22H,1-4H3,(H,25,26,30)/t16-,17-,18-,19+,22+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate has a molecular weight of 570.96 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 53309693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).