N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide

C19H22FIN2OS — CID 59866108

IUPACN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(I)ccc2F)n1CC1CC1
InChIInChI=1S/C19H22FIN2OS/c1-11-16(19(2,3)4)25-18(23(11)10-12-5-6-12)22-17(24)14-9-13(21)7-8-15(14)20/h7-9,12H,5-6,10H2,1-4H3/b22-18-
InChIKeySTVIPCUIKZHAOV-PYCFMQQDSA-N
MW472.37 g/mol
LogP5.05
Rot. Bonds3

About N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide

N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide (PubChem CID 59866108) has the molecular formula C19H22FIN2OS and a molecular weight of 472.37 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide
PubChem CID59866108
Molecular FormulaC19H22FIN2OS
Molecular Weight472.37 g/mol
Exact Mass472.05
IUPAC NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(I)ccc2F)n1CC1CC1
InChIInChI=1S/C19H22FIN2OS/c1-11-16(19(2,3)4)25-18(23(11)10-12-5-6-12)22-17(24)14-9-13(21)7-8-15(14)20/h7-9,12H,5-6,10H2,1-4H3/b22-18-
InChIKeySTVIPCUIKZHAOV-PYCFMQQDSA-N
XLogP5.05
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide?
The IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide (CID 59866108) is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide is Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(I)ccc2F)n1CC1CC1.
What is the InChIKey of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide?
The InChIKey is STVIPCUIKZHAOV-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H22FIN2OS/c1-11-16(19(2,3)4)25-18(23(11)10-12-5-6-12)22-17(24)14-9-13(21)7-8-15(14)20/h7-9,12H,5-6,10H2,1-4H3/b22-18-.
What are the key properties of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide?
N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide has a molecular weight of 472.37 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide is sourced from PubChem (CID 59866108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).