8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

C24H18ClN5O5S — CID 175211297

IUPAC8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
SMILESO=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1ccncc1-c1cccc2c1OCCN2C(=O)O
InChIInChI=1S/C24H18ClN5O5S/c25-15-6-4-14(5-7-15)13-35-23-29-28-22(36-23)27-21(31)17-8-9-26-12-18(17)16-2-1-3-19-20(16)34-11-10-30(19)24(32)33/h1-9,12H,10-11,13H2,(H,32,33)(H,27,28,31)
InChIKeyMJHKRIHNBYYESQ-UHFFFAOYSA-N
MW523.96 g/mol
LogP4.96
Rot. Bonds6

About 8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (PubChem CID 175211297) has the molecular formula C24H18ClN5O5S and a molecular weight of 523.96 g/mol. Its IUPAC name is 8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.

Molecular Properties

Compound Name8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
PubChem CID175211297
Molecular FormulaC24H18ClN5O5S
Molecular Weight523.96 g/mol
Exact Mass523.07
IUPAC Name8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
SMILESO=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1ccncc1-c1cccc2c1OCCN2C(=O)O
InChIInChI=1S/C24H18ClN5O5S/c25-15-6-4-14(5-7-15)13-35-23-29-28-22(36-23)27-21(31)17-8-9-26-12-18(17)16-2-1-3-19-20(16)34-11-10-30(19)24(32)33/h1-9,12H,10-11,13H2,(H,32,33)(H,27,28,31)
InChIKeyMJHKRIHNBYYESQ-UHFFFAOYSA-N
XLogP4.96
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.96
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The IUPAC name of 8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (CID 175211297) is 8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.
What is the SMILES notation for 8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The canonical SMILES for 8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is O=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1ccncc1-c1cccc2c1OCCN2C(=O)O.
What is the InChIKey of 8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The InChIKey is MJHKRIHNBYYESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O5S/c25-15-6-4-14(5-7-15)13-35-23-29-28-22(36-23)27-21(31)17-8-9-26-12-18(17)16-2-1-3-19-20(16)34-11-10-30(19)24(32)33/h1-9,12H,10-11,13H2,(H,32,33)(H,27,28,31).
What are the key properties of 8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid has a molecular weight of 523.96 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is sourced from PubChem (CID 175211297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).