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

C17H11ClN2O6S2 — CID 18574017

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C17H11ClN2O6S2/c1-9-7-27-17(19-9)28-8-11-5-14(21)15(6-25-11)26-16(22)10-2-3-12(18)13(4-10)20(23)24/h2-7H,8H2,1H3
InChIKeySRYFDBYXRVQKAY-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.48
Rot. Bonds6

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate (PubChem CID 18574017) has the molecular formula C17H11ClN2O6S2 and a molecular weight of 438.87 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
PubChem CID18574017
Molecular FormulaC17H11ClN2O6S2
Molecular Weight438.87 g/mol
Exact Mass437.97
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C17H11ClN2O6S2/c1-9-7-27-17(19-9)28-8-11-5-14(21)15(6-25-11)26-16(22)10-2-3-12(18)13(4-10)20(23)24/h2-7H,8H2,1H3
InChIKeySRYFDBYXRVQKAY-UHFFFAOYSA-N
XLogP4.48
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.48
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] 4-chloro-3-nitrobenzoate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate (CID 18574017) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate is Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is SRYFDBYXRVQKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O6S2/c1-9-7-27-17(19-9)28-8-11-5-14(21)15(6-25-11)26-16(22)10-2-3-12(18)13(4-10)20(23)24/h2-7H,8H2,1H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 438.87 g/mol, XLogP of 4.48, 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] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 18574017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).