2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid

C18H19N3O6S2 — CID 162687722

IUPAC2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(-c2cc3ccc(NCCCS(N)(=O)=O)cc3oc2=O)sc1CC(=O)O
InChIInChI=1S/C18H19N3O6S2/c1-10-15(9-16(22)23)28-17(21-10)13-7-11-3-4-12(8-14(11)27-18(13)24)20-5-2-6-29(19,25)26/h3-4,7-8,20H,2,5-6,9H2,1H3,(H,22,23)(H2,19,25,26)
InChIKeyMVADSDNUEKRECO-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.94
Rot. Bonds8

About 2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 162687722) has the molecular formula C18H19N3O6S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid
PubChem CID162687722
Molecular FormulaC18H19N3O6S2
Molecular Weight437.50 g/mol
Exact Mass437.07
IUPAC Name2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(-c2cc3ccc(NCCCS(N)(=O)=O)cc3oc2=O)sc1CC(=O)O
InChIInChI=1S/C18H19N3O6S2/c1-10-15(9-16(22)23)28-17(21-10)13-7-11-3-4-12(8-14(11)27-18(13)24)20-5-2-6-29(19,25)26/h3-4,7-8,20H,2,5-6,9H2,1H3,(H,22,23)(H2,19,25,26)
InChIKeyMVADSDNUEKRECO-UHFFFAOYSA-N
XLogP1.94
TPSA152.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.94
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'}

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Related Compounds

4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid
CID 162712739
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid
CID 162712695
2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162687736
2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid
CID 162687754
6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid
CID 138560308
2-[2-(3-chloro-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661888
2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 81492328
5-(3-sulfamoylpropylamino)pyridine-2-carboxylic acid
CID 115490708
2-[2-(4-bromo-3,5-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114329432
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662294
7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 158909644

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid (CID 162687722) is 2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid is Cc1nc(-c2cc3ccc(NCCCS(N)(=O)=O)cc3oc2=O)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is MVADSDNUEKRECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S2/c1-10-15(9-16(22)23)28-17(21-10)13-7-11-3-4-12(8-14(11)27-18(13)24)20-5-2-6-29(19,25)26/h3-4,7-8,20H,2,5-6,9H2,1H3,(H,22,23)(H2,19,25,26).
What are the key properties of 2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 437.50 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[2-oxo-7-(3-sulfamoylpropylamino)chromen-3-yl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 162687722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).