[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate

C20H13NO6S2 — CID 18574028

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4oc3=O)co2)n1
InChIInChI=1S/C20H13NO6S2/c1-11-9-28-20(21-11)29-10-13-7-15(22)17(8-25-13)27-19(24)14-6-12-4-2-3-5-16(12)26-18(14)23/h2-9H,10H2,1H3
InChIKeyHUGXIMZHPMKBMH-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.02
Rot. Bonds5

About [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate (PubChem CID 18574028) has the molecular formula C20H13NO6S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate
PubChem CID18574028
Molecular FormulaC20H13NO6S2
Molecular Weight427.46 g/mol
Exact Mass427.02
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4oc3=O)co2)n1
InChIInChI=1S/C20H13NO6S2/c1-11-9-28-20(21-11)29-10-13-7-15(22)17(8-25-13)27-19(24)14-6-12-4-2-3-5-16(12)26-18(14)23/h2-9H,10H2,1H3
InChIKeyHUGXIMZHPMKBMH-UHFFFAOYSA-N
XLogP4.02
TPSA99.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate (CID 18574028) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate is Cc1csc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4oc3=O)co2)n1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate?
The InChIKey is HUGXIMZHPMKBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO6S2/c1-11-9-28-20(21-11)29-10-13-7-15(22)17(8-25-13)27-19(24)14-6-12-4-2-3-5-16(12)26-18(14)23/h2-9H,10H2,1H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 18574028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).