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

C22H17N3O5S — CID 87339671

IUPAC6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1csc(NC(=O)c2ccc(Oc3cc4c(cc3C#N)C(C(=O)O)CCO4)cc2)n1
InChIInChI=1S/C22H17N3O5S/c1-12-11-31-22(24-12)25-20(26)13-2-4-15(5-3-13)30-18-9-19-17(8-14(18)10-23)16(21(27)28)6-7-29-19/h2-5,8-9,11,16H,6-7H2,1H3,(H,27,28)(H,24,25,26)
InChIKeySXKLBBQLXAVPHH-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.32
Rot. Bonds5

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

6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 87339671) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is 6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID87339671
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1csc(NC(=O)c2ccc(Oc3cc4c(cc3C#N)C(C(=O)O)CCO4)cc2)n1
InChIInChI=1S/C22H17N3O5S/c1-12-11-31-22(24-12)25-20(26)13-2-4-15(5-3-13)30-18-9-19-17(8-14(18)10-23)16(21(27)28)6-7-29-19/h2-5,8-9,11,16H,6-7H2,1H3,(H,27,28)(H,24,25,26)
InChIKeySXKLBBQLXAVPHH-UHFFFAOYSA-N
XLogP4.32
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87339587
6-cyano-7-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080352
6-cyano-7-[4-[(8-methoxyquinolin-3-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287399
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
6-cyano-7-[4-[[6-(fluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 90291322
methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080537
7-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 89050675
6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080892
4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 158338462
6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 148551204
6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080891
methyl 6-cyano-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67287730

Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 87339671) is 6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1csc(NC(=O)c2ccc(Oc3cc4c(cc3C#N)C(C(=O)O)CCO4)cc2)n1.
What is the InChIKey of 6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is SXKLBBQLXAVPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-12-11-31-22(24-12)25-20(26)13-2-4-15(5-3-13)30-18-9-19-17(8-14(18)10-23)16(21(27)28)6-7-29-19/h2-5,8-9,11,16H,6-7H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 87339671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).