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

C27H20N2O5S — CID 148551204

IUPAC6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1nc2ccc(CC(=O)c3ccc(Oc4cc5c(cc4C#N)C(C(=O)O)CCO5)cc3)cc2s1
InChIInChI=1S/C27H20N2O5S/c1-15-29-22-7-2-16(11-26(22)35-15)10-23(30)17-3-5-19(6-4-17)34-24-13-25-21(12-18(24)14-28)20(27(31)32)8-9-33-25/h2-7,11-13,20H,8-10H2,1H3,(H,31,32)
InChIKeyMTEMBOGKLSGPRM-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.64
Rot. Bonds6

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

6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 148551204) has the molecular formula C27H20N2O5S and a molecular weight of 484.53 g/mol. Its IUPAC name is 6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID148551204
Molecular FormulaC27H20N2O5S
Molecular Weight484.53 g/mol
Exact Mass484.11
IUPAC Name6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1nc2ccc(CC(=O)c3ccc(Oc4cc5c(cc4C#N)C(C(=O)O)CCO5)cc3)cc2s1
InChIInChI=1S/C27H20N2O5S/c1-15-29-22-7-2-16(11-26(22)35-15)10-23(30)17-3-5-19(6-4-17)34-24-13-25-21(12-18(24)14-28)20(27(31)32)8-9-33-25/h2-7,11-13,20H,8-10H2,1H3,(H,31,32)
InChIKeyMTEMBOGKLSGPRM-UHFFFAOYSA-N
XLogP5.64
TPSA109.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 148551204) is 6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1nc2ccc(CC(=O)c3ccc(Oc4cc5c(cc4C#N)C(C(=O)O)CCO5)cc3)cc2s1.
What is the InChIKey of 6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is MTEMBOGKLSGPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5S/c1-15-29-22-7-2-16(11-26(22)35-15)10-23(30)17-3-5-19(6-4-17)34-24-13-25-21(12-18(24)14-28)20(27(31)32)8-9-33-25/h2-7,11-13,20H,8-10H2,1H3,(H,31,32).
What are the key properties of 6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 484.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 148551204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).