3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid

C44H37F3N4O10S2 — CID 160910147

IUPAC3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C(O)C(F)(F)F.O=C(O)CCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C23H22N2O4S.C19H14N2O4S.C2HF3O2/c1-23(2,3)29-20(26)10-11-24-15-9-8-14-12-16(22(27)28-18(14)13-15)21-25-17-6-4-5-7-19(17)30-21;22-17(23)7-8-20-12-6-5-11-9-13(19(24)25-15(11)10-12)18-21-14-3-1-2-4-16(14)26-18;3-2(4,5)1(6)7/h4-9,12-13,24H,10-11H2,1-3H3;1-6,9-10,20H,7-8H2,(H,22,23);(H,6,7)
InChIKeyXMAVTSJSQDFBPB-UHFFFAOYSA-N
MW902.93 g/mol
LogP9.80
Rot. Bonds10

About 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid

3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 160910147) has the molecular formula C44H37F3N4O10S2 and a molecular weight of 902.93 g/mol. Its IUPAC name is 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID160910147
Molecular FormulaC44H37F3N4O10S2
Molecular Weight902.93 g/mol
Exact Mass902.19
IUPAC Name3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C(O)C(F)(F)F.O=C(O)CCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C23H22N2O4S.C19H14N2O4S.C2HF3O2/c1-23(2,3)29-20(26)10-11-24-15-9-8-14-12-16(22(27)28-18(14)13-15)21-25-17-6-4-5-7-19(17)30-21;22-17(23)7-8-20-12-6-5-11-9-13(19(24)25-15(11)10-12)18-21-14-3-1-2-4-16(14)26-18;3-2(4,5)1(6)7/h4-9,12-13,24H,10-11H2,1-3H3;1-6,9-10,20H,7-8H2,(H,22,23);(H,6,7)
InChIKeyXMAVTSJSQDFBPB-UHFFFAOYSA-N
XLogP9.80
TPSA211.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 59.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 160910147) is 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)CCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C(O)C(F)(F)F.O=C(O)CCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is XMAVTSJSQDFBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S.C19H14N2O4S.C2HF3O2/c1-23(2,3)29-20(26)10-11-24-15-9-8-14-12-16(22(27)28-18(14)13-15)21-25-17-6-4-5-7-19(17)30-21;22-17(23)7-8-20-12-6-5-11-9-13(19(24)25-15(11)10-12)18-21-14-3-1-2-4-16(14)26-18;3-2(4,5)1(6)7/h4-9,12-13,24H,10-11H2,1-3H3;1-6,9-10,20H,7-8H2,(H,22,23);(H,6,7).
What are the key properties of 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid?
3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 902.93 g/mol, XLogP of 9.80, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160910147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).