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

C18H15NO5S2 — CID 7267879

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)c1
InChIInChI=1S/C18H15NO5S2/c1-11-9-25-18(19-11)26-10-14-7-15(20)16(8-23-14)24-17(21)12-4-3-5-13(6-12)22-2/h3-9H,10H2,1-2H3
InChIKeyKJEJNSRIDOCMFD-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.92
Rot. Bonds6

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate (PubChem CID 7267879) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate
PubChem CID7267879
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)c1
InChIInChI=1S/C18H15NO5S2/c1-11-9-25-18(19-11)26-10-14-7-15(20)16(8-23-14)24-17(21)12-4-3-5-13(6-12)22-2/h3-9H,10H2,1-2H3
InChIKeyKJEJNSRIDOCMFD-UHFFFAOYSA-N
XLogP3.92
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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] 3-methoxybenzoate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate (CID 7267879) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)c1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate?
The InChIKey is KJEJNSRIDOCMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S2/c1-11-9-25-18(19-11)26-10-14-7-15(20)16(8-23-14)24-17(21)12-4-3-5-13(6-12)22-2/h3-9H,10H2,1-2H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate has a molecular weight of 389.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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] 3-methoxybenzoate is sourced from PubChem (CID 7267879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).