2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid

C20H18N4O4S2 — CID 20635294

IUPAC2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCOCC1
InChIInChI=1S/C20H18N4O4S2/c25-18(24-7-9-28-10-8-24)15-11-13(4-5-14(15)19(26)27)29-17-12-22-20(30-17)23-16-3-1-2-6-21-16/h1-6,11-12H,7-10H2,(H,26,27)(H,21,22,23)
InChIKeyVANHILNDZNTGJC-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.60
Rot. Bonds6

About 2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid

2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid (PubChem CID 20635294) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid
PubChem CID20635294
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC Name2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCOCC1
InChIInChI=1S/C20H18N4O4S2/c25-18(24-7-9-28-10-8-24)15-11-13(4-5-14(15)19(26)27)29-17-12-22-20(30-17)23-16-3-1-2-6-21-16/h1-6,11-12H,7-10H2,(H,26,27)(H,21,22,23)
InChIKeyVANHILNDZNTGJC-UHFFFAOYSA-N
XLogP3.60
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
The IUPAC name of 2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid (CID 20635294) is 2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
The canonical SMILES for 2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid is O=C(O)c1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCOCC1.
What is the InChIKey of 2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
The InChIKey is VANHILNDZNTGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c25-18(24-7-9-28-10-8-24)15-11-13(4-5-14(15)19(26)27)29-17-12-22-20(30-17)23-16-3-1-2-6-21-16/h1-6,11-12H,7-10H2,(H,26,27)(H,21,22,23).
What are the key properties of 2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 20635294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).