4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid

C16H18N2O3S — CID 166267370

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
SMILESCc1nc(CN2CCOc3cccc(C(=O)O)c3C2)sc1C
InChIInChI=1S/C16H18N2O3S/c1-10-11(2)22-15(17-10)9-18-6-7-21-14-5-3-4-12(16(19)20)13(14)8-18/h3-5H,6-9H2,1-2H3,(H,19,20)
InChIKeyYICDDMBLXGLRMY-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.85
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid

4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid (PubChem CID 166267370) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
PubChem CID166267370
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
SMILESCc1nc(CN2CCOc3cccc(C(=O)O)c3C2)sc1C
InChIInChI=1S/C16H18N2O3S/c1-10-11(2)22-15(17-10)9-18-6-7-21-14-5-3-4-12(16(19)20)13(14)8-18/h3-5H,6-9H2,1-2H3,(H,19,20)
InChIKeyYICDDMBLXGLRMY-UHFFFAOYSA-N
XLogP2.85
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid (CID 166267370) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid is Cc1nc(CN2CCOc3cccc(C(=O)O)c3C2)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
The InChIKey is YICDDMBLXGLRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10-11(2)22-15(17-10)9-18-6-7-21-14-5-3-4-12(16(19)20)13(14)8-18/h3-5H,6-9H2,1-2H3,(H,19,20).
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid is sourced from PubChem (CID 166267370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).