methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate

C27H26ClNO8S2 — CID 54769537

IUPACmethyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H26ClNO8S2/c1-14-5-8-21(39(33,34)35-2)17(10-14)27-25(32)23(30)24(31)26(37-27)15-6-7-18(28)16(11-15)12-22-29-13-20(38-22)19-4-3-9-36-19/h3-11,13,23-27,30-32H,12H2,1-2H3/t23-,24-,25+,26+,27-/m1/s1
InChIKeyGMTNWICIWYQBSG-IONQDRQYSA-N
MW592.09 g/mol
LogP4.19
Rot. Bonds7

About methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate

methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate (PubChem CID 54769537) has the molecular formula C27H26ClNO8S2 and a molecular weight of 592.09 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate
PubChem CID54769537
Molecular FormulaC27H26ClNO8S2
Molecular Weight592.09 g/mol
Exact Mass591.08
IUPAC Namemethyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H26ClNO8S2/c1-14-5-8-21(39(33,34)35-2)17(10-14)27-25(32)23(30)24(31)26(37-27)15-6-7-18(28)16(11-15)12-22-29-13-20(38-22)19-4-3-9-36-19/h3-11,13,23-27,30-32H,12H2,1-2H3/t23-,24-,25+,26+,27-/m1/s1
InChIKeyGMTNWICIWYQBSG-IONQDRQYSA-N
XLogP4.19
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.09
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate (CID 54769537) is methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate?
The InChIKey is GMTNWICIWYQBSG-IONQDRQYSA-N. The full InChI is InChI=1S/C27H26ClNO8S2/c1-14-5-8-21(39(33,34)35-2)17(10-14)27-25(32)23(30)24(31)26(37-27)15-6-7-18(28)16(11-15)12-22-29-13-20(38-22)19-4-3-9-36-19/h3-11,13,23-27,30-32H,12H2,1-2H3/t23-,24-,25+,26+,27-/m1/s1.
What are the key properties of methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate?
methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate has a molecular weight of 592.09 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 54769537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).