(2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H15ClN2O8S — CID 53309834

IUPAC(2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(Nc1ncc(Cl)s1)c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H15ClN2O8S/c17-8-5-18-16(28-8)19-13(23)6-3-1-2-4-7(6)26-15-11(22)9(20)10(21)12(27-15)14(24)25/h1-5,9-12,15,20-22H,(H,24,25)(H,18,19,23)/t9-,10-,11+,12-,15+/m0/s1
InChIKeyWLQPQSRJTASGRX-QKZHPOIUSA-N
MW430.82 g/mol
LogP0.32
Rot. Bonds5

About (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 53309834) has the molecular formula C16H15ClN2O8S and a molecular weight of 430.82 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID53309834
Molecular FormulaC16H15ClN2O8S
Molecular Weight430.82 g/mol
Exact Mass430.02
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(Nc1ncc(Cl)s1)c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H15ClN2O8S/c17-8-5-18-16(28-8)19-13(23)6-3-1-2-4-7(6)26-15-11(22)9(20)10(21)12(27-15)14(24)25/h1-5,9-12,15,20-22H,(H,24,25)(H,18,19,23)/t9-,10-,11+,12-,15+/m0/s1
InChIKeyWLQPQSRJTASGRX-QKZHPOIUSA-N
XLogP0.32
TPSA158.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.82
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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 (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 53309834) is (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(Nc1ncc(Cl)s1)c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is WLQPQSRJTASGRX-QKZHPOIUSA-N. The full InChI is InChI=1S/C16H15ClN2O8S/c17-8-5-18-16(28-8)19-13(23)6-3-1-2-4-7(6)26-15-11(22)9(20)10(21)12(27-15)14(24)25/h1-5,9-12,15,20-22H,(H,24,25)(H,18,19,23)/t9-,10-,11+,12-,15+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 430.82 g/mol, XLogP of 0.32, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 53309834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).