N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide

C18H13ClF2N2OS — CID 90145517

IUPACN-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide
SMILESCc1cccc(-c2sc(NC(=O)c3c(F)cccc3F)nc2CCl)c1
InChIInChI=1S/C18H13ClF2N2OS/c1-10-4-2-5-11(8-10)16-14(9-19)22-18(25-16)23-17(24)15-12(20)6-3-7-13(15)21/h2-8H,9H2,1H3,(H,22,23,24)
InChIKeyNQRZGGUIOKWZTF-UHFFFAOYSA-N
MW378.83 g/mol
LogP5.39
Rot. Bonds4

About N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide

N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 90145517) has the molecular formula C18H13ClF2N2OS and a molecular weight of 378.83 g/mol. Its IUPAC name is N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide
PubChem CID90145517
Molecular FormulaC18H13ClF2N2OS
Molecular Weight378.83 g/mol
Exact Mass378.04
IUPAC NameN-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide
SMILESCc1cccc(-c2sc(NC(=O)c3c(F)cccc3F)nc2CCl)c1
InChIInChI=1S/C18H13ClF2N2OS/c1-10-4-2-5-11(8-10)16-14(9-19)22-18(25-16)23-17(24)15-12(20)6-3-7-13(15)21/h2-8H,9H2,1H3,(H,22,23,24)
InChIKeyNQRZGGUIOKWZTF-UHFFFAOYSA-N
XLogP5.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.83
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide (CID 90145517) is N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide is Cc1cccc(-c2sc(NC(=O)c3c(F)cccc3F)nc2CCl)c1.
What is the InChIKey of N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The InChIKey is NQRZGGUIOKWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2OS/c1-10-4-2-5-11(8-10)16-14(9-19)22-18(25-16)23-17(24)15-12(20)6-3-7-13(15)21/h2-8H,9H2,1H3,(H,22,23,24).
What are the key properties of N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 378.83 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 90145517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).