7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid

C25H16ClN3O5S — CID 87339587

About 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid

7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 87339587) has the molecular formula C25H16ClN3O5S and a molecular weight of 505.94 g/mol. Its IUPAC name is 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 87339587
• Molecular Formula: C25H16ClN3O5S
• Molecular Weight: 505.94 g/mol
• Exact Mass: 505.05
• IUPAC Name: 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: N#Cc1cc2c(cc1Oc1ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc1)OCCC2C(=O)O
• InChI: InChI=1S/C25H16ClN3O5S/c26-15-3-6-19-22(10-15)35-25(28-19)29-23(30)13-1-4-16(5-2-13)34-20-11-21-18(9-14(20)12-27)17(24(31)32)7-8-33-21/h1-6,9-11,17H,7-8H2,(H,31,32)(H,28,29,30)
• InChIKey: JVAZQDRGXSYFKL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 121.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.94
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?

The IUPAC name of 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 87339587) is 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid.

What is the SMILES notation for 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?

The canonical SMILES for 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid is N#Cc1cc2c(cc1Oc1ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc1)OCCC2C(=O)O.

What is the InChIKey of 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?

The InChIKey is JVAZQDRGXSYFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O5S/c26-15-3-6-19-22(10-15)35-25(28-19)29-23(30)13-1-4-16(5-2-13)34-20-11-21-18(9-14(20)12-27)17(24(31)32)7-8-33-21/h1-6,9-11,17H,7-8H2,(H,31,32)(H,28,29,30).

What are the key properties of 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?

7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 505.94 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 87339587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).