(2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H24ClNO6S2 — CID 53327912

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CCOc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H24ClNO6S2/c1-2-4-30-16-8-15(24)13(7-19-25-9-18(33-19)12-3-5-32-11-12)6-14(16)23-22(29)21(28)20(27)17(10-26)31-23/h2-3,5-6,8-9,11,17,20-23,26-29H,1,4,7,10H2/t17-,20-,21+,22-,23+/m1/s1
InChIKeyBANZPYOVDNRGMY-PHNZBSFLSA-N
MW510.03 g/mol
LogP3.20
Rot. Bonds8

About (2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53327912) has the molecular formula C23H24ClNO6S2 and a molecular weight of 510.03 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53327912
Molecular FormulaC23H24ClNO6S2
Molecular Weight510.03 g/mol
Exact Mass509.07
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CCOc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H24ClNO6S2/c1-2-4-30-16-8-15(24)13(7-19-25-9-18(33-19)12-3-5-32-11-12)6-14(16)23-22(29)21(28)20(27)17(10-26)31-23/h2-3,5-6,8-9,11,17,20-23,26-29H,1,4,7,10H2/t17-,20-,21+,22-,23+/m1/s1
InChIKeyBANZPYOVDNRGMY-PHNZBSFLSA-N
XLogP3.20
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53327912) is (2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is C=CCOc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BANZPYOVDNRGMY-PHNZBSFLSA-N. The full InChI is InChI=1S/C23H24ClNO6S2/c1-2-4-30-16-8-15(24)13(7-19-25-9-18(33-19)12-3-5-32-11-12)6-14(16)23-22(29)21(28)20(27)17(10-26)31-23/h2-3,5-6,8-9,11,17,20-23,26-29H,1,4,7,10H2/t17-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 510.03 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-2-prop-2-enoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53327912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).