2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid

C34H39N3O5S — CID 142314408

IUPAC2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid
SMILESCC.CCN(CC)c1ccc2c(-c3ccccc3C=O)c(-c3nc4ccccc4s3)c(=O)oc2c1.CNCCCC(=O)O
InChIInChI=1S/C27H22N2O3S.C5H11NO2.C2H6/c1-3-29(4-2)18-13-14-20-22(15-18)32-27(31)25(24(20)19-10-6-5-9-17(19)16-30)26-28-21-11-7-8-12-23(21)33-26;1-6-4-2-3-5(7)8;1-2/h5-16H,3-4H2,1-2H3;6H,2-4H2,1H3,(H,7,8);1-2H3
InChIKeySRFWHGIVHUJFBJ-UHFFFAOYSA-N
MW601.77 g/mol
LogP7.49
Rot. Bonds10

About 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid

2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid (PubChem CID 142314408) has the molecular formula C34H39N3O5S and a molecular weight of 601.77 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid
PubChem CID142314408
Molecular FormulaC34H39N3O5S
Molecular Weight601.77 g/mol
Exact Mass601.26
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid
SMILESCC.CCN(CC)c1ccc2c(-c3ccccc3C=O)c(-c3nc4ccccc4s3)c(=O)oc2c1.CNCCCC(=O)O
InChIInChI=1S/C27H22N2O3S.C5H11NO2.C2H6/c1-3-29(4-2)18-13-14-20-22(15-18)32-27(31)25(24(20)19-10-6-5-9-17(19)16-30)26-28-21-11-7-8-12-23(21)33-26;1-6-4-2-3-5(7)8;1-2/h5-16H,3-4H2,1-2H3;6H,2-4H2,1H3,(H,7,8);1-2H3
InChIKeySRFWHGIVHUJFBJ-UHFFFAOYSA-N
XLogP7.49
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Coumarin 6
CID 100334
3-Benzothiazol-2-yl-7-piperazin-1-yl-chromen-2-one
CID 71621990
Benzoic acid 2-benzothiazol-2-yl-5-benzoylamino-phenyl ester
CID 3120642
Coumarin 531
CID 174906
Cambridge id 5766449
CID 1104008
Coumarin 527
CID 174905
N-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 57915020
4-(6-(2-Cyano-5-fluorobenzo[d]thiazol-6-yloxy)hexylcarbamoyl)-2-(3-(dimethylamino)-6-(dimethyliminio)-6h-xanthen-9-yl)benzoate
CID 66886836
[9-[2-Carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 66886837
3-[[[2-[6-(3-Fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 68222097
N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide
CID 70896939
[9-[3-[6-[(2-Cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate
CID 89135003

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid (CID 142314408) is 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid is CC.CCN(CC)c1ccc2c(-c3ccccc3C=O)c(-c3nc4ccccc4s3)c(=O)oc2c1.CNCCCC(=O)O.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid?
The InChIKey is SRFWHGIVHUJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S.C5H11NO2.C2H6/c1-3-29(4-2)18-13-14-20-22(15-18)32-27(31)25(24(20)19-10-6-5-9-17(19)16-30)26-28-21-11-7-8-12-23(21)33-26;1-6-4-2-3-5(7)8;1-2/h5-16H,3-4H2,1-2H3;6H,2-4H2,1H3,(H,7,8);1-2H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid?
2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid has a molecular weight of 601.77 g/mol, XLogP of 7.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzaldehyde;ethane;4-(methylamino)butanoic acid is sourced from PubChem (CID 142314408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).