(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate

C17H10ClF2NO2S — CID 2395833

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H10ClF2NO2S/c18-13-7-15(20)14(19)6-12(13)17(22)23-8-11-9-24-16(21-11)10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyGDVUKMQGZJBCNL-UHFFFAOYSA-N
MW365.79 g/mol
LogP5.10
Rot. Bonds4

About (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate (PubChem CID 2395833) has the molecular formula C17H10ClF2NO2S and a molecular weight of 365.79 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate
PubChem CID2395833
Molecular FormulaC17H10ClF2NO2S
Molecular Weight365.79 g/mol
Exact Mass365.01
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H10ClF2NO2S/c18-13-7-15(20)14(19)6-12(13)17(22)23-8-11-9-24-16(21-11)10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyGDVUKMQGZJBCNL-UHFFFAOYSA-N
XLogP5.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.79
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate (CID 2395833) is (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate is O=C(OCc1csc(-c2ccccc2)n1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate?
The InChIKey is GDVUKMQGZJBCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2NO2S/c18-13-7-15(20)14(19)6-12(13)17(22)23-8-11-9-24-16(21-11)10-4-2-1-3-5-10/h1-7,9H,8H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate has a molecular weight of 365.79 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2395833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).