(2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid

C31H33N3O10S — CID 118753012

IUPAC(2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid
SMILESCCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@H]1O
InChIInChI=1S/C31H33N3O10S/c1-2-41-28-20(10-13-23(35)43-27-25(37)24(36)26(30(38)39)44-31(27)40)15-34(33-28)14-18-8-11-22(12-9-18)42-16-21-17-45-29(32-21)19-6-4-3-5-7-19/h3-9,11-12,15,17,24-27,31,36-37,40H,2,10,13-14,16H2,1H3,(H,38,39)/t24-,25-,26-,27+,31-/m0/s1
InChIKeyUFGMLQSHMICSKE-LUOFYKQISA-N
MW639.68 g/mol
LogP2.40
Rot. Bonds13

About (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 118753012) has the molecular formula C31H33N3O10S and a molecular weight of 639.68 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid
PubChem CID118753012
Molecular FormulaC31H33N3O10S
Molecular Weight639.68 g/mol
Exact Mass639.19
IUPAC Name(2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid
SMILESCCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@H]1O
InChIInChI=1S/C31H33N3O10S/c1-2-41-28-20(10-13-23(35)43-27-25(37)24(36)26(30(38)39)44-31(27)40)15-34(33-28)14-18-8-11-22(12-9-18)42-16-21-17-45-29(32-21)19-6-4-3-5-7-19/h3-9,11-12,15,17,24-27,31,36-37,40H,2,10,13-14,16H2,1H3,(H,38,39)/t24-,25-,26-,27+,31-/m0/s1
InChIKeyUFGMLQSHMICSKE-LUOFYKQISA-N
XLogP2.40
TPSA182.69 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid (CID 118753012) is (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid is CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid?
The InChIKey is UFGMLQSHMICSKE-LUOFYKQISA-N. The full InChI is InChI=1S/C31H33N3O10S/c1-2-41-28-20(10-13-23(35)43-27-25(37)24(36)26(30(38)39)44-31(27)40)15-34(33-28)14-18-8-11-22(12-9-18)42-16-21-17-45-29(32-21)19-6-4-3-5-7-19/h3-9,11-12,15,17,24-27,31,36-37,40H,2,10,13-14,16H2,1H3,(H,38,39)/t24-,25-,26-,27+,31-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 639.68 g/mol, XLogP of 2.40, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118753012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).