4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

C15H16N2O3S — CID 166291488

IUPAC4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCc1cnsc1CN1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H16N2O3S/c1-10-7-16-21-13(10)9-17-5-6-20-14-11(8-17)3-2-4-12(14)15(18)19/h2-4,7H,5-6,8-9H2,1H3,(H,18,19)
InChIKeyNVDSUTWCSAHCCD-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.54
Rot. Bonds3

About 4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (PubChem CID 166291488) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
PubChem CID166291488
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCc1cnsc1CN1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H16N2O3S/c1-10-7-16-21-13(10)9-17-5-6-20-14-11(8-17)3-2-4-12(14)15(18)19/h2-4,7H,5-6,8-9H2,1H3,(H,18,19)
InChIKeyNVDSUTWCSAHCCD-UHFFFAOYSA-N
XLogP2.54
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The IUPAC name of 4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (CID 166291488) is 4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is Cc1cnsc1CN1CCOc2c(cccc2C(=O)O)C1.
What is the InChIKey of 4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The InChIKey is NVDSUTWCSAHCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-7-16-21-13(10)9-17-5-6-20-14-11(8-17)3-2-4-12(14)15(18)19/h2-4,7H,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 166291488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).