[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid

C24H24N2O7S2 — CID 155086976

IUPAC[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid
SMILESCC(C)(C)OC(=O)CCCN(c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)S(=O)(=O)O
InChIInChI=1S/C24H24N2O7S2/c1-24(2,3)33-21(27)9-6-12-26(35(29,30)31)16-11-10-15-13-17(23(28)32-19(15)14-16)22-25-18-7-4-5-8-20(18)34-22/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,29,30,31)
InChIKeyKKIFGOONKVBBHH-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.80
Rot. Bonds7

About [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid

[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid (PubChem CID 155086976) has the molecular formula C24H24N2O7S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid
PubChem CID155086976
Molecular FormulaC24H24N2O7S2
Molecular Weight516.60 g/mol
Exact Mass516.10
IUPAC Name[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid
SMILESCC(C)(C)OC(=O)CCCN(c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)S(=O)(=O)O
InChIInChI=1S/C24H24N2O7S2/c1-24(2,3)33-21(27)9-6-12-26(35(29,30)31)16-11-10-15-13-17(23(28)32-19(15)14-16)22-25-18-7-4-5-8-20(18)34-22/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,29,30,31)
InChIKeyKKIFGOONKVBBHH-UHFFFAOYSA-N
XLogP4.80
TPSA127.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid
CID 138560308
bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
CID 3701094
3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one
CID 59685525
3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one
CID 158921698
3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione
CID 54502674
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157229174
3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
CID 71622682

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid (CID 155086976) is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid is CC(C)(C)OC(=O)CCCN(c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)S(=O)(=O)O.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid?
The InChIKey is KKIFGOONKVBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7S2/c1-24(2,3)33-21(27)9-6-12-26(35(29,30)31)16-11-10-15-13-17(23(28)32-19(15)14-16)22-25-18-7-4-5-8-20(18)34-22/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,29,30,31).
What are the key properties of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid?
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid has a molecular weight of 516.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid is sourced from PubChem (CID 155086976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).