2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid

C33H29N3O12S — CID 54347196

IUPAC2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc3cc(-c4nc5ccccc5s4)c(=O)oc3cc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C33H29N3O12S/c1-18-6-7-22(35(14-28(37)38)15-29(39)40)25(10-18)46-8-9-47-26-12-19-11-20(32-34-21-4-2-3-5-27(21)49-32)33(45)48-24(19)13-23(26)36(16-30(41)42)17-31(43)44/h2-7,10-13H,8-9,14-17H2,1H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyUDCVOQKFOJLSID-UHFFFAOYSA-N
MW691.67 g/mol
LogP3.79
Rot. Bonds16

About 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid

2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid (PubChem CID 54347196) has the molecular formula C33H29N3O12S and a molecular weight of 691.67 g/mol. Its IUPAC name is 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
PubChem CID54347196
Molecular FormulaC33H29N3O12S
Molecular Weight691.67 g/mol
Exact Mass691.15
IUPAC Name2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc3cc(-c4nc5ccccc5s4)c(=O)oc3cc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C33H29N3O12S/c1-18-6-7-22(35(14-28(37)38)15-29(39)40)25(10-18)46-8-9-47-26-12-19-11-20(32-34-21-4-2-3-5-27(21)49-32)33(45)48-24(19)13-23(26)36(16-30(41)42)17-31(43)44/h2-7,10-13H,8-9,14-17H2,1H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyUDCVOQKFOJLSID-UHFFFAOYSA-N
XLogP3.79
TPSA217.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic 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

Coumarin 6
CID 100334
3-(Benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
CID 112424
3-Benzothiazol-2-yl-7-piperazin-1-yl-chromen-2-one
CID 71621990
tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
CID 44285063
3-(2-Benzothiazolyl)-6-methoxycoumarin
CID 395990
Coumarin 531
CID 174906
3-(1,3-Benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one
CID 54583338
prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate
CID 171358186
3-(6-Methoxy-1,3-benzothiazol-2-yl)-7-morpholin-4-ylchromen-2-one
CID 172439154
1-(5-(2-(2-N-Ethylbenzothiazolinium)ethenyl)-2-aminophenoxy)-2-(2-amino-5-methylphenoxy)ethane-N,N,N',N'-tetraacetic acid
CID 6443687
Coumarin 527
CID 174905
3-(1,3-Benzothiazol-2-yl)-7-(diphenylamino)-2H-1-benzopyran-2-one
CID 21361919

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid?
The IUPAC name of 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid (CID 54347196) is 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid?
The canonical SMILES for 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc3cc(-c4nc5ccccc5s4)c(=O)oc3cc2N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid?
The InChIKey is UDCVOQKFOJLSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O12S/c1-18-6-7-22(35(14-28(37)38)15-29(39)40)25(10-18)46-8-9-47-26-12-19-11-20(32-34-21-4-2-3-5-27(21)49-32)33(45)48-24(19)13-23(26)36(16-30(41)42)17-31(43)44/h2-7,10-13H,8-9,14-17H2,1H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid?
2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid has a molecular weight of 691.67 g/mol, XLogP of 3.79, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxymethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid is sourced from PubChem (CID 54347196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).