(4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C18H13FN2O4S2 — CID 7870943

IUPAC(4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCc3ccc(F)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C18H13FN2O4S2/c1-11-10-26-18(20-11)27-16-7-4-13(8-15(16)21(23)24)17(22)25-9-12-2-5-14(19)6-3-12/h2-8,10H,9H2,1H3
InChIKeyKLIKUTVXIOQSPL-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.01
Rot. Bonds6

About (4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

(4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 7870943) has the molecular formula C18H13FN2O4S2 and a molecular weight of 404.44 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
PubChem CID7870943
Molecular FormulaC18H13FN2O4S2
Molecular Weight404.44 g/mol
Exact Mass404.03
IUPAC Name(4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCc3ccc(F)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C18H13FN2O4S2/c1-11-10-26-18(20-11)27-16-7-4-13(8-15(16)21(23)24)17(22)25-9-12-2-5-14(19)6-3-12/h2-8,10H,9H2,1H3
InChIKeyKLIKUTVXIOQSPL-UHFFFAOYSA-N
XLogP5.01
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of (4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 7870943) is (4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for (4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OCc3ccc(F)cc3)cc2[N+](=O)[O-])n1.
What is the InChIKey of (4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is KLIKUTVXIOQSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4S2/c1-11-10-26-18(20-11)27-16-7-4-13(8-15(16)21(23)24)17(22)25-9-12-2-5-14(19)6-3-12/h2-8,10H,9H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
(4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 404.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 7870943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).