4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid

C17H16N2O7S2 — CID 162712739

IUPAC4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc3ccc(NCCCS(=O)(=O)O)cc3oc2=O)sc1C(=O)O
InChIInChI=1S/C17H16N2O7S2/c1-9-14(16(20)21)27-15(19-9)12-7-10-3-4-11(8-13(10)26-17(12)22)18-5-2-6-28(23,24)25/h3-4,7-8,18H,2,5-6H2,1H3,(H,20,21)(H,23,24,25)
InChIKeyUNNOTEQBQJVMNW-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.61
Rot. Bonds7

About 4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 162712739) has the molecular formula C17H16N2O7S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID162712739
Molecular FormulaC17H16N2O7S2
Molecular Weight424.46 g/mol
Exact Mass424.04
IUPAC Name4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc3ccc(NCCCS(=O)(=O)O)cc3oc2=O)sc1C(=O)O
InChIInChI=1S/C17H16N2O7S2/c1-9-14(16(20)21)27-15(19-9)12-7-10-3-4-11(8-13(10)26-17(12)22)18-5-2-6-28(23,24)25/h3-4,7-8,18H,2,5-6H2,1H3,(H,20,21)(H,23,24,25)
InChIKeyUNNOTEQBQJVMNW-UHFFFAOYSA-N
XLogP2.61
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-Diethylamino-3-[4-(2-oxo-2H-chromen-3-yl)-thiazol-2-yl]-chromen-2-one
CID 12005682
7-(Diethylamino)-3-(2-methyl-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 389235
7-(diethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-2H-chromen-2-one
CID 1831259
7-(diethylamino)-3-(4-methyl-1,3-thiazol-2-yl)-2H-chromen-2-one
CID 2313447
Ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate
CID 10761806
ethyl 4-({(E)-2-cyano-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]ethenyl}amino)benzoate
CID 1352031
Methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate
CID 101152219
7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide
CID 171792960
7-(diethylamino)-3-{2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl}-2H-chromen-2-one
CID 389243
7-(diethylamino)-3-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]-2H-chromen-2-one
CID 1840454
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
CID 71621548
7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
CID 71621712

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid (CID 162712739) is 4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc3ccc(NCCCS(=O)(=O)O)cc3oc2=O)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is UNNOTEQBQJVMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S2/c1-9-14(16(20)21)27-15(19-9)12-7-10-3-4-11(8-13(10)26-17(12)22)18-5-2-6-28(23,24)25/h3-4,7-8,18H,2,5-6H2,1H3,(H,20,21)(H,23,24,25).
What are the key properties of 4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 424.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162712739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).