[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol

C19H15Cl2N3O4S — CID 71024111

IUPAC[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol
SMILESCOc1cc2ncn(-c3nc(-c4cc(Cl)cc(Cl)c4)c(OCO)s3)c2cc1OC
InChIInChI=1S/C19H15Cl2N3O4S/c1-26-15-6-13-14(7-16(15)27-2)24(8-22-13)19-23-17(18(29-19)28-9-25)10-3-11(20)5-12(21)4-10/h3-8,25H,9H2,1-2H3
InChIKeyYOTHIHUOGZFAMX-UHFFFAOYSA-N
MW452.32 g/mol
LogP4.80
Rot. Bonds6

About [4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol

[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol (PubChem CID 71024111) has the molecular formula C19H15Cl2N3O4S and a molecular weight of 452.32 g/mol. Its IUPAC name is [4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol.

Molecular Properties

Compound Name[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol
PubChem CID71024111
Molecular FormulaC19H15Cl2N3O4S
Molecular Weight452.32 g/mol
Exact Mass451.02
IUPAC Name[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol
SMILESCOc1cc2ncn(-c3nc(-c4cc(Cl)cc(Cl)c4)c(OCO)s3)c2cc1OC
InChIInChI=1S/C19H15Cl2N3O4S/c1-26-15-6-13-14(7-16(15)27-2)24(8-22-13)19-23-17(18(29-19)28-9-25)10-3-11(20)5-12(21)4-10/h3-8,25H,9H2,1-2H3
InChIKeyYOTHIHUOGZFAMX-UHFFFAOYSA-N
XLogP4.80
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol?
The IUPAC name of [4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol (CID 71024111) is [4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol.
What is the SMILES notation for [4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol?
The canonical SMILES for [4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol is COc1cc2ncn(-c3nc(-c4cc(Cl)cc(Cl)c4)c(OCO)s3)c2cc1OC.
What is the InChIKey of [4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol?
The InChIKey is YOTHIHUOGZFAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4S/c1-26-15-6-13-14(7-16(15)27-2)24(8-22-13)19-23-17(18(29-19)28-9-25)10-3-11(20)5-12(21)4-10/h3-8,25H,9H2,1-2H3.
What are the key properties of [4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol?
[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol has a molecular weight of 452.32 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol is sourced from PubChem (CID 71024111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).