3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one

C24H21ClN4OS — CID 10503668

IUPAC3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one
SMILESCN(C)c1ccc(C2C(Cl)C(=O)N2c2nc(Nc3ccc4ccccc4c3)cs2)cc1
InChIInChI=1S/C24H21ClN4OS/c1-28(2)19-11-8-16(9-12-19)22-21(25)23(30)29(22)24-27-20(14-31-24)26-18-10-7-15-5-3-4-6-17(15)13-18/h3-14,21-22,26H,1-2H3
InChIKeyZYXAFLDPFUIQRZ-UHFFFAOYSA-N
MW448.98 g/mol
LogP5.80
Rot. Bonds5

About 3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one

3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one (PubChem CID 10503668) has the molecular formula C24H21ClN4OS and a molecular weight of 448.98 g/mol. Its IUPAC name is 3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one
PubChem CID10503668
Molecular FormulaC24H21ClN4OS
Molecular Weight448.98 g/mol
Exact Mass448.11
IUPAC Name3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one
SMILESCN(C)c1ccc(C2C(Cl)C(=O)N2c2nc(Nc3ccc4ccccc4c3)cs2)cc1
InChIInChI=1S/C24H21ClN4OS/c1-28(2)19-11-8-16(9-12-19)22-21(25)23(30)29(22)24-27-20(14-31-24)26-18-10-7-15-5-3-4-6-17(15)13-18/h3-14,21-22,26H,1-2H3
InChIKeyZYXAFLDPFUIQRZ-UHFFFAOYSA-N
XLogP5.80
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one?
The IUPAC name of 3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one (CID 10503668) is 3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one?
The canonical SMILES for 3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one is CN(C)c1ccc(C2C(Cl)C(=O)N2c2nc(Nc3ccc4ccccc4c3)cs2)cc1.
What is the InChIKey of 3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one?
The InChIKey is ZYXAFLDPFUIQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4OS/c1-28(2)19-11-8-16(9-12-19)22-21(25)23(30)29(22)24-27-20(14-31-24)26-18-10-7-15-5-3-4-6-17(15)13-18/h3-14,21-22,26H,1-2H3.
What are the key properties of 3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one?
3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one has a molecular weight of 448.98 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one is sourced from PubChem (CID 10503668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).