6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C27H19N3O5S — CID 159736809

IUPAC6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESN#Cc1cc2c(cc1Oc1ccc(C(=O)Cc3nnc(-c4ccccc4)s3)cc1)OCCC2C(=O)O
InChIInChI=1S/C27H19N3O5S/c28-15-18-12-21-20(27(32)33)10-11-34-24(21)14-23(18)35-19-8-6-16(7-9-19)22(31)13-25-29-30-26(36-25)17-4-2-1-3-5-17/h1-9,12,14,20H,10-11,13H2,(H,32,33)
InChIKeyNBYGMUWATOXATJ-UHFFFAOYSA-N
MW497.53 g/mol
LogP5.25
Rot. Bonds7

About 6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 159736809) has the molecular formula C27H19N3O5S and a molecular weight of 497.53 g/mol. Its IUPAC name is 6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID159736809
Molecular FormulaC27H19N3O5S
Molecular Weight497.53 g/mol
Exact Mass497.10
IUPAC Name6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESN#Cc1cc2c(cc1Oc1ccc(C(=O)Cc3nnc(-c4ccccc4)s3)cc1)OCCC2C(=O)O
InChIInChI=1S/C27H19N3O5S/c28-15-18-12-21-20(27(32)33)10-11-34-24(21)14-23(18)35-19-8-6-16(7-9-19)22(31)13-25-29-30-26(36-25)17-4-2-1-3-5-17/h1-9,12,14,20H,10-11,13H2,(H,32,33)
InChIKeyNBYGMUWATOXATJ-UHFFFAOYSA-N
XLogP5.25
TPSA122.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 159736809) is 6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is N#Cc1cc2c(cc1Oc1ccc(C(=O)Cc3nnc(-c4ccccc4)s3)cc1)OCCC2C(=O)O.
What is the InChIKey of 6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is NBYGMUWATOXATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5S/c28-15-18-12-21-20(27(32)33)10-11-34-24(21)14-23(18)35-19-8-6-16(7-9-19)22(31)13-25-29-30-26(36-25)17-4-2-1-3-5-17/h1-9,12,14,20H,10-11,13H2,(H,32,33).
What are the key properties of 6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 497.53 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 159736809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).