N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C20H19N3O3S — CID 1080711

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C20H19N3O3S/c1-11-15(16(23-26-11)12-7-5-4-6-8-12)18(25)22-19-21-13-9-20(2,3)10-14(24)17(13)27-19/h4-8H,9-10H2,1-3H3,(H,21,22,25)
InChIKeyPFOIRNAWURPZNR-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.51
Rot. Bonds3

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 1080711) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID1080711
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C20H19N3O3S/c1-11-15(16(23-26-11)12-7-5-4-6-8-12)18(25)22-19-21-13-9-20(2,3)10-14(24)17(13)27-19/h4-8H,9-10H2,1-3H3,(H,21,22,25)
InChIKeyPFOIRNAWURPZNR-UHFFFAOYSA-N
XLogP4.51
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 1080711) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is PFOIRNAWURPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-11-15(16(23-26-11)12-7-5-4-6-8-12)18(25)22-19-21-13-9-20(2,3)10-14(24)17(13)27-19/h4-8H,9-10H2,1-3H3,(H,21,22,25).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1080711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).