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

C17H12N2O6S2 — CID 7267894

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C17H12N2O6S2/c1-10-8-26-17(18-10)27-9-13-6-14(20)15(7-24-13)25-16(21)11-3-2-4-12(5-11)19(22)23/h2-8H,9H2,1H3
InChIKeyAWZULFJVRFLSEC-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.82
Rot. Bonds6

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate (PubChem CID 7267894) has the molecular formula C17H12N2O6S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
PubChem CID7267894
Molecular FormulaC17H12N2O6S2
Molecular Weight404.43 g/mol
Exact Mass404.01
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C17H12N2O6S2/c1-10-8-26-17(18-10)27-9-13-6-14(20)15(7-24-13)25-16(21)11-3-2-4-12(5-11)19(22)23/h2-8H,9H2,1H3
InChIKeyAWZULFJVRFLSEC-UHFFFAOYSA-N
XLogP3.82
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] 3-nitrobenzoate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate (CID 7267894) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate is Cc1csc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
The InChIKey is AWZULFJVRFLSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6S2/c1-10-8-26-17(18-10)27-9-13-6-14(20)15(7-24-13)25-16(21)11-3-2-4-12(5-11)19(22)23/h2-8H,9H2,1H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate has a molecular weight of 404.43 g/mol, XLogP of 3.82, 6 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] 3-nitrobenzoate is sourced from PubChem (CID 7267894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).