dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate

C21H14K2N2O7S — CID 102030971

IUPACdipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate
SMILESCOc1cc2cc(-c3nc4ccccc4s3)c(=O)oc2cc1N(CC(=O)[O-])CC(=O)[O-].[K+].[K+]
InChIInChI=1S/C21H16N2O7S.2K/c1-29-16-7-11-6-12(20-22-13-4-2-3-5-17(13)31-20)21(28)30-15(11)8-14(16)23(9-18(24)25)10-19(26)27;;/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2
InChIKeyXHLXWKKARDKUEU-UHFFFAOYSA-L
MW516.61 g/mol
LogP-5.61
Rot. Bonds7

About dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate

dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate (PubChem CID 102030971) has the molecular formula C21H14K2N2O7S and a molecular weight of 516.61 g/mol. Its IUPAC name is dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate.

Molecular Properties

Compound Namedipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate
PubChem CID102030971
Molecular FormulaC21H14K2N2O7S
Molecular Weight516.61 g/mol
Exact Mass515.98
IUPAC Namedipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate
SMILESCOc1cc2cc(-c3nc4ccccc4s3)c(=O)oc2cc1N(CC(=O)[O-])CC(=O)[O-].[K+].[K+]
InChIInChI=1S/C21H16N2O7S.2K/c1-29-16-7-11-6-12(20-22-13-4-2-3-5-17(13)31-20)21(28)30-15(11)8-14(16)23(9-18(24)25)10-19(26)27;;/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2
InChIKeyXHLXWKKARDKUEU-UHFFFAOYSA-L
XLogP-5.61
TPSA135.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 5-5.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate 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)-2-oxochromen-7-yl] butanoate
CID 1402242
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
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] 3-phenylprop-2-enoate
CID 3701094
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)-8-ethoxychromen-2-one
CID 934492
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-(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
(2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
CID 87516961
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate?
The IUPAC name of dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate (CID 102030971) is dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate.
What is the SMILES notation for dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate?
The canonical SMILES for dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate is COc1cc2cc(-c3nc4ccccc4s3)c(=O)oc2cc1N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate?
The InChIKey is XHLXWKKARDKUEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H16N2O7S.2K/c1-29-16-7-11-6-12(20-22-13-4-2-3-5-17(13)31-20)21(28)30-15(11)8-14(16)23(9-18(24)25)10-19(26)27;;/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate?
dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate has a molecular weight of 516.61 g/mol, XLogP of -5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate is sourced from PubChem (CID 102030971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).