3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid

C14H12INO4S — CID 155085634

IUPAC3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc2occ(C3SCC(C(=O)O)N3I)c(=O)c2c1
InChIInChI=1S/C14H12INO4S/c1-7-2-3-11-8(4-7)12(17)9(5-20-11)13-16(15)10(6-21-13)14(18)19/h2-5,10,13H,6H2,1H3,(H,18,19)
InChIKeyCOIZUTOIXUCGGG-UHFFFAOYSA-N
MW417.22 g/mol
LogP2.95
Rot. Bonds2

About 3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid

3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 155085634) has the molecular formula C14H12INO4S and a molecular weight of 417.22 g/mol. Its IUPAC name is 3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID155085634
Molecular FormulaC14H12INO4S
Molecular Weight417.22 g/mol
Exact Mass416.95
IUPAC Name3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc2occ(C3SCC(C(=O)O)N3I)c(=O)c2c1
InChIInChI=1S/C14H12INO4S/c1-7-2-3-11-8(4-7)12(17)9(5-20-11)13-16(15)10(6-21-13)14(18)19/h2-5,10,13H,6H2,1H3,(H,18,19)
InChIKeyCOIZUTOIXUCGGG-UHFFFAOYSA-N
XLogP2.95
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-oxochromene-3-carbonyl chloride
CID 139222977
2-methyl-8-(6-methyl-4-oxochromen-3-yl)-7,8-dihydropyrano[3,2-b]pyran-4,6-dione
CID 135640232
3-(6-methyl-4-oxochromen-3-yl)propanoic acid
CID 16643139
2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid
CID 70577533
2-methyl-3-(5-methyl-1-benzofuran-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792153
pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate
CID 135026445
(3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 71608632
3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one
CID 92560038
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
methyl 7,7-dimethyl-2-methylidene-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4754150
N'-[2-(5-methyl-1-benzofuran-3-yl)acetyl]-2-phenylacetohydrazide
CID 18872421
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid
CID 108793024

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid (CID 155085634) is 3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc2occ(C3SCC(C(=O)O)N3I)c(=O)c2c1.
What is the InChIKey of 3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is COIZUTOIXUCGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO4S/c1-7-2-3-11-8(4-7)12(17)9(5-20-11)13-16(15)10(6-21-13)14(18)19/h2-5,10,13H,6H2,1H3,(H,18,19).
What are the key properties of 3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 417.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-(6-methyl-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 155085634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).