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

C21H15NO4S2 — CID 7267898

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3cccc4ccccc34)co2)n1
InChIInChI=1S/C21H15NO4S2/c1-13-11-27-21(22-13)28-12-15-9-18(23)19(10-25-15)26-20(24)17-8-4-6-14-5-2-3-7-16(14)17/h2-11H,12H2,1H3
InChIKeyGYFRFAQREKZWMH-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.07
Rot. Bonds5

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate (PubChem CID 7267898) has the molecular formula C21H15NO4S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate
PubChem CID7267898
Molecular FormulaC21H15NO4S2
Molecular Weight409.49 g/mol
Exact Mass409.04
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3cccc4ccccc34)co2)n1
InChIInChI=1S/C21H15NO4S2/c1-13-11-27-21(22-13)28-12-15-9-18(23)19(10-25-15)26-20(24)17-8-4-6-14-5-2-3-7-16(14)17/h2-11H,12H2,1H3
InChIKeyGYFRFAQREKZWMH-UHFFFAOYSA-N
XLogP5.07
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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] naphthalene-1-carboxylate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate (CID 7267898) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate is Cc1csc(SCc2cc(=O)c(OC(=O)c3cccc4ccccc34)co2)n1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate?
The InChIKey is GYFRFAQREKZWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S2/c1-13-11-27-21(22-13)28-12-15-9-18(23)19(10-25-15)26-20(24)17-8-4-6-14-5-2-3-7-16(14)17/h2-11H,12H2,1H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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] naphthalene-1-carboxylate is sourced from PubChem (CID 7267898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).