2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide

C16H8ClF2N3O3S — CID 7917487

IUPAC2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H8ClF2N3O3S/c17-11-3-2-9(22(24)25)6-10(11)15(23)21-16-20-14(7-26-16)8-1-4-12(18)13(19)5-8/h1-7H,(H,20,21,23)
InChIKeyIFVSIJGIJWEDMZ-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.90
Rot. Bonds4

About 2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide

2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide (PubChem CID 7917487) has the molecular formula C16H8ClF2N3O3S and a molecular weight of 395.77 g/mol. Its IUPAC name is 2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
PubChem CID7917487
Molecular FormulaC16H8ClF2N3O3S
Molecular Weight395.77 g/mol
Exact Mass394.99
IUPAC Name2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H8ClF2N3O3S/c17-11-3-2-9(22(24)25)6-10(11)15(23)21-16-20-14(7-26-16)8-1-4-12(18)13(19)5-8/h1-7H,(H,20,21,23)
InChIKeyIFVSIJGIJWEDMZ-UHFFFAOYSA-N
XLogP4.90
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide (CID 7917487) is 2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide is O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
The InChIKey is IFVSIJGIJWEDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF2N3O3S/c17-11-3-2-9(22(24)25)6-10(11)15(23)21-16-20-14(7-26-16)8-1-4-12(18)13(19)5-8/h1-7H,(H,20,21,23).
What are the key properties of 2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide has a molecular weight of 395.77 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 7917487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).