2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid

C19H20N2O7S2 — CID 162687754

IUPAC2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(CCCCS(=O)(=O)O)c1ccc2cc(-c3nc(CC(=O)O)cs3)c(=O)oc2c1
InChIInChI=1S/C19H20N2O7S2/c1-21(6-2-3-7-30(25,26)27)14-5-4-12-8-15(19(24)28-16(12)10-14)18-20-13(11-29-18)9-17(22)23/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,22,23)(H,25,26,27)
InChIKeyVDZGPZFLLUJZKY-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.65
Rot. Bonds9

About 2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid

2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 162687754) has the molecular formula C19H20N2O7S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid
PubChem CID162687754
Molecular FormulaC19H20N2O7S2
Molecular Weight452.51 g/mol
Exact Mass452.07
IUPAC Name2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(CCCCS(=O)(=O)O)c1ccc2cc(-c3nc(CC(=O)O)cs3)c(=O)oc2c1
InChIInChI=1S/C19H20N2O7S2/c1-21(6-2-3-7-30(25,26)27)14-5-4-12-8-15(19(24)28-16(12)10-14)18-20-13(11-29-18)9-17(22)23/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,22,23)(H,25,26,27)
InChIKeyVDZGPZFLLUJZKY-UHFFFAOYSA-N
XLogP2.65
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid (CID 162687754) is 2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid is CN(CCCCS(=O)(=O)O)c1ccc2cc(-c3nc(CC(=O)O)cs3)c(=O)oc2c1.
What is the InChIKey of 2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VDZGPZFLLUJZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S2/c1-21(6-2-3-7-30(25,26)27)14-5-4-12-8-15(19(24)28-16(12)10-14)18-20-13(11-29-18)9-17(22)23/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,22,23)(H,25,26,27).
What are the key properties of 2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 452.51 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 162687754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).