6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid

C22H20N2O7S2 — CID 138560308

IUPAC6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCNc1cc2oc(=O)c(-c3nc4ccccc4s3)cc2cc1S(=O)(=O)O
InChIInChI=1S/C22H20N2O7S2/c25-20(26)8-2-1-5-9-23-16-12-17-13(11-19(16)33(28,29)30)10-14(22(27)31-17)21-24-15-6-3-4-7-18(15)32-21/h3-4,6-7,10-12,23H,1-2,5,8-9H2,(H,25,26)(H,28,29,30)
InChIKeySOSNASPSAQIVCR-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.37
Rot. Bonds9

About 6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid

6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid (PubChem CID 138560308) has the molecular formula C22H20N2O7S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid
PubChem CID138560308
Molecular FormulaC22H20N2O7S2
Molecular Weight488.54 g/mol
Exact Mass488.07
IUPAC Name6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCNc1cc2oc(=O)c(-c3nc4ccccc4s3)cc2cc1S(=O)(=O)O
InChIInChI=1S/C22H20N2O7S2/c25-20(26)8-2-1-5-9-23-16-12-17-13(11-19(16)33(28,29)30)10-14(22(27)31-17)21-24-15-6-3-4-7-18(15)32-21/h3-4,6-7,10-12,23H,1-2,5,8-9H2,(H,25,26)(H,28,29,30)
InChIKeySOSNASPSAQIVCR-UHFFFAOYSA-N
XLogP4.37
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.37
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

3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid
CID 155086976
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
CID 3701094
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate
CID 102030971
2-(1,3-benzothiazol-2-yl)-N-butylaniline
CID 83380537
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
CID 88742087
3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
CID 137366846
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-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid?
The IUPAC name of 6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid (CID 138560308) is 6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid is O=C(O)CCCCCNc1cc2oc(=O)c(-c3nc4ccccc4s3)cc2cc1S(=O)(=O)O.
What is the InChIKey of 6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid?
The InChIKey is SOSNASPSAQIVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S2/c25-20(26)8-2-1-5-9-23-16-12-17-13(11-19(16)33(28,29)30)10-14(22(27)31-17)21-24-15-6-3-4-7-18(15)32-21/h3-4,6-7,10-12,23H,1-2,5,8-9H2,(H,25,26)(H,28,29,30).
What are the key properties of 6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid?
6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid has a molecular weight of 488.54 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid is sourced from PubChem (CID 138560308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).