2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid

C20H16ClN3O8S — CID 89292548

IUPAC2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid
SMILESC=C1CSC(C(NC(=O)CNC(=O)c2cc3cc(Cl)c(O)cc3oc2=O)C(=O)O)N=C1C=O
InChIInChI=1S/C20H16ClN3O8S/c1-8-7-33-18(23-12(8)6-25)16(19(29)30)24-15(27)5-22-17(28)10-2-9-3-11(21)13(26)4-14(9)32-20(10)31/h2-4,6,16,18,26H,1,5,7H2,(H,22,28)(H,24,27)(H,29,30)
InChIKeyWAEQLXBNUHUUGX-UHFFFAOYSA-N
MW493.88 g/mol
LogP0.72
Rot. Bonds7

About 2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid

2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid (PubChem CID 89292548) has the molecular formula C20H16ClN3O8S and a molecular weight of 493.88 g/mol. Its IUPAC name is 2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid
PubChem CID89292548
Molecular FormulaC20H16ClN3O8S
Molecular Weight493.88 g/mol
Exact Mass493.03
IUPAC Name2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid
SMILESC=C1CSC(C(NC(=O)CNC(=O)c2cc3cc(Cl)c(O)cc3oc2=O)C(=O)O)N=C1C=O
InChIInChI=1S/C20H16ClN3O8S/c1-8-7-33-18(23-12(8)6-25)16(19(29)30)24-15(27)5-22-17(28)10-2-9-3-11(21)13(26)4-14(9)32-20(10)31/h2-4,6,16,18,26H,1,5,7H2,(H,22,28)(H,24,27)(H,29,30)
InChIKeyWAEQLXBNUHUUGX-UHFFFAOYSA-N
XLogP0.72
TPSA175.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.88
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid?
The IUPAC name of 2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid (CID 89292548) is 2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid.
What is the SMILES notation for 2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid?
The canonical SMILES for 2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid is C=C1CSC(C(NC(=O)CNC(=O)c2cc3cc(Cl)c(O)cc3oc2=O)C(=O)O)N=C1C=O.
What is the InChIKey of 2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid?
The InChIKey is WAEQLXBNUHUUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O8S/c1-8-7-33-18(23-12(8)6-25)16(19(29)30)24-15(27)5-22-17(28)10-2-9-3-11(21)13(26)4-14(9)32-20(10)31/h2-4,6,16,18,26H,1,5,7H2,(H,22,28)(H,24,27)(H,29,30).
What are the key properties of 2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid?
2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid has a molecular weight of 493.88 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid is sourced from PubChem (CID 89292548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).