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

C29H22N2O5S — CID 158286369

IUPAC6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1ccc(-c2csc(CC(=O)c3ccc(Oc4cc5c(cc4C#N)C(C(=O)O)CCO5)cc3)n2)cc1
InChIInChI=1S/C29H22N2O5S/c1-17-2-4-18(5-3-17)24-16-37-28(31-24)13-25(32)19-6-8-21(9-7-19)36-26-14-27-23(12-20(26)15-30)22(29(33)34)10-11-35-27/h2-9,12,14,16,22H,10-11,13H2,1H3,(H,33,34)
InChIKeyGKVFGJRLTGQICJ-UHFFFAOYSA-N
MW510.57 g/mol
LogP6.16
Rot. Bonds7

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

6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 158286369) has the molecular formula C29H22N2O5S and a molecular weight of 510.57 g/mol. Its IUPAC name is 6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID158286369
Molecular FormulaC29H22N2O5S
Molecular Weight510.57 g/mol
Exact Mass510.12
IUPAC Name6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1ccc(-c2csc(CC(=O)c3ccc(Oc4cc5c(cc4C#N)C(C(=O)O)CCO5)cc3)n2)cc1
InChIInChI=1S/C29H22N2O5S/c1-17-2-4-18(5-3-17)24-16-37-28(31-24)13-25(32)19-6-8-21(9-7-19)36-26-14-27-23(12-20(26)15-30)22(29(33)34)10-11-35-27/h2-9,12,14,16,22H,10-11,13H2,1H3,(H,33,34)
InChIKeyGKVFGJRLTGQICJ-UHFFFAOYSA-N
XLogP6.16
TPSA109.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 56.16
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-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 158286369) is 6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1ccc(-c2csc(CC(=O)c3ccc(Oc4cc5c(cc4C#N)C(C(=O)O)CCO5)cc3)n2)cc1.
What is the InChIKey of 6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is GKVFGJRLTGQICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5S/c1-17-2-4-18(5-3-17)24-16-37-28(31-24)13-25(32)19-6-8-21(9-7-19)36-26-14-27-23(12-20(26)15-30)22(29(33)34)10-11-35-27/h2-9,12,14,16,22H,10-11,13H2,1H3,(H,33,34).
What are the key properties of 6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-cyano-7-[4-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 510.57 g/mol, XLogP of 6.16, 7 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-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 158286369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).