3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one

C20H16ClN5O2S — CID 42631306

IUPAC3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESCc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccccc2O)s1
InChIInChI=1S/C20H16ClN5O2S/c1-11-22-13-7-3-4-8-14(13)25(11)10-16-23-24-20(29-16)26-18(17(21)19(26)28)12-6-2-5-9-15(12)27/h2-9,17-18,27H,10H2,1H3
InChIKeyHSSABKLOLHKREJ-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.65
Rot. Bonds4

About 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one

3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one (PubChem CID 42631306) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
PubChem CID42631306
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESCc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccccc2O)s1
InChIInChI=1S/C20H16ClN5O2S/c1-11-22-13-7-3-4-8-14(13)25(11)10-16-23-24-20(29-16)26-18(17(21)19(26)28)12-6-2-5-9-15(12)27/h2-9,17-18,27H,10H2,1H3
InChIKeyHSSABKLOLHKREJ-UHFFFAOYSA-N
XLogP3.65
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The IUPAC name of 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one (CID 42631306) is 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The canonical SMILES for 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one is Cc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccccc2O)s1.
What is the InChIKey of 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The InChIKey is HSSABKLOLHKREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c1-11-22-13-7-3-4-8-14(13)25(11)10-16-23-24-20(29-16)26-18(17(21)19(26)28)12-6-2-5-9-15(12)27/h2-9,17-18,27H,10H2,1H3.
What are the key properties of 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one has a molecular weight of 425.90 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one is sourced from PubChem (CID 42631306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).