4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid

C48H47F3N4O10S2 — CID 163597776

IUPAC4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CCCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C(O)C(F)(F)F.O=C(O)CCCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[2H]CC
InChIInChI=1S/C24H24N2O4S.C20H16N2O4S.C2HF3O2.C2H6/c1-24(2,3)30-21(27)9-6-12-25-16-11-10-15-13-17(23(28)29-19(15)14-16)22-26-18-7-4-5-8-20(18)31-22;23-18(24)6-3-9-21-13-8-7-12-10-14(20(25)26-16(12)11-13)19-22-15-4-1-2-5-17(15)27-19;3-2(4,5)1(6)7;1-2/h4-5,7-8,10-11,13-14,25H,6,9,12H2,1-3H3;1-2,4-5,7-8,10-11,21H,3,6,9H2,(H,23,24);(H,6,7);1-2H3/i;;;1D
InChIKeyKUQQHWCMUVIIQG-PBJKEDEQSA-N
MW962.06 g/mol
LogP11.61
Rot. Bonds12

About 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid

4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid (PubChem CID 163597776) has the molecular formula C48H47F3N4O10S2 and a molecular weight of 962.06 g/mol. Its IUPAC name is 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid
PubChem CID163597776
Molecular FormulaC48H47F3N4O10S2
Molecular Weight962.06 g/mol
Exact Mass961.27
IUPAC Name4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CCCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C(O)C(F)(F)F.O=C(O)CCCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[2H]CC
InChIInChI=1S/C24H24N2O4S.C20H16N2O4S.C2HF3O2.C2H6/c1-24(2,3)30-21(27)9-6-12-25-16-11-10-15-13-17(23(28)29-19(15)14-16)22-26-18-7-4-5-8-20(18)31-22;23-18(24)6-3-9-21-13-8-7-12-10-14(20(25)26-16(12)11-13)19-22-15-4-1-2-5-17(15)27-19;3-2(4,5)1(6)7;1-2/h4-5,7-8,10-11,13-14,25H,6,9,12H2,1-3H3;1-2,4-5,7-8,10-11,21H,3,6,9H2,(H,23,24);(H,6,7);1-2H3/i;;;1D
InChIKeyKUQQHWCMUVIIQG-PBJKEDEQSA-N
XLogP11.61
TPSA211.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.06
LogP ≤ 511.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid (CID 163597776) is 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)CCCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C(O)C(F)(F)F.O=C(O)CCCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[2H]CC.
What is the InChIKey of 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid?
The InChIKey is KUQQHWCMUVIIQG-PBJKEDEQSA-N. The full InChI is InChI=1S/C24H24N2O4S.C20H16N2O4S.C2HF3O2.C2H6/c1-24(2,3)30-21(27)9-6-12-25-16-11-10-15-13-17(23(28)29-19(15)14-16)22-26-18-7-4-5-8-20(18)31-22;23-18(24)6-3-9-21-13-8-7-12-10-14(20(25)26-16(12)11-13)19-22-15-4-1-2-5-17(15)27-19;3-2(4,5)1(6)7;1-2/h4-5,7-8,10-11,13-14,25H,6,9,12H2,1-3H3;1-2,4-5,7-8,10-11,21H,3,6,9H2,(H,23,24);(H,6,7);1-2H3/i;;;1D.
What are the key properties of 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid?
4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid has a molecular weight of 962.06 g/mol, XLogP of 11.61, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163597776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).