4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile

C24H16F4N4S2 — CID 161047847

IUPAC4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(-c2cc(F)cc(F)c2)cs1.[C-]#[N+]C(C)(C)c1nc(-c2cc(F)cc(F)c2)cs1
InChIInChI=1S/C13H10F2N2S.C11H6F2N2S/c1-13(2,16-3)12-17-11(7-18-12)8-4-9(14)6-10(15)5-8;12-8-3-7(4-9(13)5-8)10-6-16-11(15-10)1-2-14/h4-7H,1-2H3;3-6H,1H2
InChIKeyUBSSJTLPRBBGPL-UHFFFAOYSA-N
MW500.55 g/mol
LogP7.40
Rot. Bonds4

About 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile

4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 161047847) has the molecular formula C24H16F4N4S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID161047847
Molecular FormulaC24H16F4N4S2
Molecular Weight500.55 g/mol
Exact Mass500.08
IUPAC Name4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(-c2cc(F)cc(F)c2)cs1.[C-]#[N+]C(C)(C)c1nc(-c2cc(F)cc(F)c2)cs1
InChIInChI=1S/C13H10F2N2S.C11H6F2N2S/c1-13(2,16-3)12-17-11(7-18-12)8-4-9(14)6-10(15)5-8;12-8-3-7(4-9(13)5-8)10-6-16-11(15-10)1-2-14/h4-7H,1-2H3;3-6H,1H2
InChIKeyUBSSJTLPRBBGPL-UHFFFAOYSA-N
XLogP7.40
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile 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 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile (CID 161047847) is 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile is N#CCc1nc(-c2cc(F)cc(F)c2)cs1.[C-]#[N+]C(C)(C)c1nc(-c2cc(F)cc(F)c2)cs1.
What is the InChIKey of 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is UBSSJTLPRBBGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2S.C11H6F2N2S/c1-13(2,16-3)12-17-11(7-18-12)8-4-9(14)6-10(15)5-8;12-8-3-7(4-9(13)5-8)10-6-16-11(15-10)1-2-14/h4-7H,1-2H3;3-6H,1H2.
What are the key properties of 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 500.55 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-2-(2-isocyanopropan-2-yl)-1,3-thiazole;2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 161047847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).