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

C20H15Cl2N5OS — CID 42631421

IUPAC3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESCc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccccc2Cl)s1
InChIInChI=1S/C20H15Cl2N5OS/c1-11-23-14-8-4-5-9-15(14)26(11)10-16-24-25-20(29-16)27-18(17(22)19(27)28)12-6-2-3-7-13(12)21/h2-9,17-18H,10H2,1H3
InChIKeyNJOIWRPUSFPCAL-UHFFFAOYSA-N
MW444.35 g/mol
LogP4.59
Rot. Bonds4

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

3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one (PubChem CID 42631421) has the molecular formula C20H15Cl2N5OS and a molecular weight of 444.35 g/mol. Its IUPAC name is 3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
PubChem CID42631421
Molecular FormulaC20H15Cl2N5OS
Molecular Weight444.35 g/mol
Exact Mass443.04
IUPAC Name3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESCc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccccc2Cl)s1
InChIInChI=1S/C20H15Cl2N5OS/c1-11-23-14-8-4-5-9-15(14)26(11)10-16-24-25-20(29-16)27-18(17(22)19(27)28)12-6-2-3-7-13(12)21/h2-9,17-18H,10H2,1H3
InChIKeyNJOIWRPUSFPCAL-UHFFFAOYSA-N
XLogP4.59
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The IUPAC name of 3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one (CID 42631421) is 3-chloro-4-(2-chlorophenyl)-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-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The canonical SMILES for 3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one is Cc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccccc2Cl)s1.
What is the InChIKey of 3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The InChIKey is NJOIWRPUSFPCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5OS/c1-11-23-14-8-4-5-9-15(14)26(11)10-16-24-25-20(29-16)27-18(17(22)19(27)28)12-6-2-3-7-13(12)21/h2-9,17-18H,10H2,1H3.
What are the key properties of 3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one has a molecular weight of 444.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chlorophenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one is sourced from PubChem (CID 42631421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).