4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one

C24H15BrCl2N4OS2 — CID 10627236

IUPAC4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESO=C1C(Cl)C(c2ccccc2Br)N1c1nnc(CN2c3ccccc3Sc3ccc(Cl)cc32)s1
InChIInChI=1S/C24H15BrCl2N4OS2/c25-15-6-2-1-5-14(15)22-21(27)23(32)31(22)24-29-28-20(34-24)12-30-16-7-3-4-8-18(16)33-19-10-9-13(26)11-17(19)30/h1-11,21-22H,12H2
InChIKeyKZOLDMGSAUZPLG-UHFFFAOYSA-N
MW590.36 g/mol
LogP7.45
Rot. Bonds4

About 4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one

4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one (PubChem CID 10627236) has the molecular formula C24H15BrCl2N4OS2 and a molecular weight of 590.36 g/mol. Its IUPAC name is 4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one.

Molecular Properties

Compound Name4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
PubChem CID10627236
Molecular FormulaC24H15BrCl2N4OS2
Molecular Weight590.36 g/mol
Exact Mass587.92
IUPAC Name4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESO=C1C(Cl)C(c2ccccc2Br)N1c1nnc(CN2c3ccccc3Sc3ccc(Cl)cc32)s1
InChIInChI=1S/C24H15BrCl2N4OS2/c25-15-6-2-1-5-14(15)22-21(27)23(32)31(22)24-29-28-20(34-24)12-30-16-7-3-4-8-18(16)33-19-10-9-13(26)11-17(19)30/h1-11,21-22H,12H2
InChIKeyKZOLDMGSAUZPLG-UHFFFAOYSA-N
XLogP7.45
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.36
LogP ≤ 57.45
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 4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The IUPAC name of 4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one (CID 10627236) is 4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one.
What is the SMILES notation for 4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The canonical SMILES for 4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one is O=C1C(Cl)C(c2ccccc2Br)N1c1nnc(CN2c3ccccc3Sc3ccc(Cl)cc32)s1.
What is the InChIKey of 4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The InChIKey is KZOLDMGSAUZPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrCl2N4OS2/c25-15-6-2-1-5-14(15)22-21(27)23(32)31(22)24-29-28-20(34-24)12-30-16-7-3-4-8-18(16)33-19-10-9-13(26)11-17(19)30/h1-11,21-22H,12H2.
What are the key properties of 4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one has a molecular weight of 590.36 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-3-chloro-1-[5-[(2-chlorophenothiazin-10-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one is sourced from PubChem (CID 10627236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).