(4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C18H13FN2O4S2 — CID 7872030

IUPAC(4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCc2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN2O4S2/c1-11-10-26-18(20-11)27-16-7-6-14(21(23)24)8-15(16)17(22)25-9-12-2-4-13(19)5-3-12/h2-8,10H,9H2,1H3
InChIKeySWGLZKQGZNPYPK-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.01
Rot. Bonds6

About (4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

(4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 7872030) has the molecular formula C18H13FN2O4S2 and a molecular weight of 404.44 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID7872030
Molecular FormulaC18H13FN2O4S2
Molecular Weight404.44 g/mol
Exact Mass404.03
IUPAC Name(4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCc2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN2O4S2/c1-11-10-26-18(20-11)27-16-7-6-14(21(23)24)8-15(16)17(22)25-9-12-2-4-13(19)5-3-12/h2-8,10H,9H2,1H3
InChIKeySWGLZKQGZNPYPK-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 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of (4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 7872030) is (4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for (4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCc2ccc(F)cc2)n1.
What is the InChIKey of (4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is SWGLZKQGZNPYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4S2/c1-11-10-26-18(20-11)27-16-7-6-14(21(23)24)8-15(16)17(22)25-9-12-2-4-13(19)5-3-12/h2-8,10H,9H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
(4-fluorophenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-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 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 7872030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).