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

C25H19ClN2O5S — CID 89050675

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

7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 89050675) has the molecular formula C25H19ClN2O5S and a molecular weight of 494.96 g/mol. Its IUPAC name is 7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 89050675
• Molecular Formula: C25H19ClN2O5S
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.07
• IUPAC Name: 7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: Cc1cc2c(cc1Oc1ccc(C(=O)Nc3nc4c(Cl)cccc4s3)cc1)OCCC2C(=O)O
• InChI: InChI=1S/C25H19ClN2O5S/c1-13-11-17-16(24(30)31)9-10-32-20(17)12-19(13)33-15-7-5-14(6-8-15)23(29)28-25-27-22-18(26)3-2-4-21(22)34-25/h2-8,11-12,16H,9-10H2,1H3,(H,30,31)(H,27,28,29)
• InChIKey: ZBMRJLHKLDDDIL-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 89050675) is 7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid.

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

The canonical SMILES for 7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1cc2c(cc1Oc1ccc(C(=O)Nc3nc4c(Cl)cccc4s3)cc1)OCCC2C(=O)O.

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

The InChIKey is ZBMRJLHKLDDDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5S/c1-13-11-17-16(24(30)31)9-10-32-20(17)12-19(13)33-15-7-5-14(6-8-15)23(29)28-25-27-22-18(26)3-2-4-21(22)34-25/h2-8,11-12,16H,9-10H2,1H3,(H,30,31)(H,27,28,29).

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

7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 494.96 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 89050675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).