amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol

C21H16F2N6OS — CID 137394576

IUPACamino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol
SMILESNC(O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C(F)F)n3)[nH]2)cc1
InChIInChI=1S/C21H16F2N6OS/c22-21(23)29-8-7-15(28-29)18-17(13-5-6-14-16(9-13)31-10-25-14)26-20(27-18)12-3-1-11(2-4-12)19(24)30/h1-10,19,21,30H,24H2,(H,26,27)
InChIKeyWZWMLGOEOYZXIC-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.56
Rot. Bonds5

About amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol

amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol (PubChem CID 137394576) has the molecular formula C21H16F2N6OS and a molecular weight of 438.46 g/mol. Its IUPAC name is amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol.

Molecular Properties

Compound Nameamino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol
PubChem CID137394576
Molecular FormulaC21H16F2N6OS
Molecular Weight438.46 g/mol
Exact Mass438.11
IUPAC Nameamino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol
SMILESNC(O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C(F)F)n3)[nH]2)cc1
InChIInChI=1S/C21H16F2N6OS/c22-21(23)29-8-7-15(28-29)18-17(13-5-6-14-16(9-13)31-10-25-14)26-20(27-18)12-3-1-11(2-4-12)19(24)30/h1-10,19,21,30H,24H2,(H,26,27)
InChIKeyWZWMLGOEOYZXIC-UHFFFAOYSA-N
XLogP4.56
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol 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 amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol?
The IUPAC name of amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol (CID 137394576) is amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol.
What is the SMILES notation for amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol?
The canonical SMILES for amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol is NC(O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C(F)F)n3)[nH]2)cc1.
What is the InChIKey of amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol?
The InChIKey is WZWMLGOEOYZXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6OS/c22-21(23)29-8-7-15(28-29)18-17(13-5-6-14-16(9-13)31-10-25-14)26-20(27-18)12-3-1-11(2-4-12)19(24)30/h1-10,19,21,30H,24H2,(H,26,27).
What are the key properties of amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol?
amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol has a molecular weight of 438.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]phenyl]methanol is sourced from PubChem (CID 137394576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).