(2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid

C16H15Cl2N3O5S3 — CID 20793979

IUPAC(2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccncc1)NC(=O)[C@@H]1SCCN1S(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C16H15Cl2N3O5S3/c17-10-8-12(28-13(10)18)29(25,26)21-5-6-27-15(21)14(22)20-11(16(23)24)7-9-1-3-19-4-2-9/h1-4,8,11,15H,5-7H2,(H,20,22)(H,23,24)/t11-,15-/m0/s1
InChIKeySUYIRFDNPULSAS-NHYWBVRUSA-N
MW496.42 g/mol
LogP2.33
Rot. Bonds7

About (2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid

(2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid (PubChem CID 20793979) has the molecular formula C16H15Cl2N3O5S3 and a molecular weight of 496.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid
PubChem CID20793979
Molecular FormulaC16H15Cl2N3O5S3
Molecular Weight496.42 g/mol
Exact Mass494.96
IUPAC Name(2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccncc1)NC(=O)[C@@H]1SCCN1S(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C16H15Cl2N3O5S3/c17-10-8-12(28-13(10)18)29(25,26)21-5-6-27-15(21)14(22)20-11(16(23)24)7-9-1-3-19-4-2-9/h1-4,8,11,15H,5-7H2,(H,20,22)(H,23,24)/t11-,15-/m0/s1
InChIKeySUYIRFDNPULSAS-NHYWBVRUSA-N
XLogP2.33
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid (CID 20793979) is (2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid is O=C(O)[C@H](Cc1ccncc1)NC(=O)[C@@H]1SCCN1S(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of (2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
The InChIKey is SUYIRFDNPULSAS-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H15Cl2N3O5S3/c17-10-8-12(28-13(10)18)29(25,26)21-5-6-27-15(21)14(22)20-11(16(23)24)7-9-1-3-19-4-2-9/h1-4,8,11,15H,5-7H2,(H,20,22)(H,23,24)/t11-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
(2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid has a molecular weight of 496.42 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 20793979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).