2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide

C52H59N5O7S+2 — CID 159319322

IUPAC2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide
SMILESCCC(=O)NCC[n+]1ccccc1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O.CCC(=O)OCC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21
InChIInChI=1S/C27H29N2O4S.C25H29N3O3/c1-4-26(30)32-16-15-29-22-9-7-8-10-24(22)34-25(29)14-12-20-17-19-11-13-21(28(5-2)6-3)18-23(19)33-27(20)31;1-4-24(29)26-14-16-28-15-8-7-9-21(28)12-11-20-17-19-10-13-22(27(5-2)6-3)18-23(19)31-25(20)30/h7-14,17-18H,4-6,15-16H2,1-3H3;7-13,15,17-18H,4-6,14,16H2,1-3H3/q+1;/p+1
InChIKeyLDNYQHOWBLTWNC-UHFFFAOYSA-O
MW898.14 g/mol
LogP8.89
Rot. Bonds18

About 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide

2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide (PubChem CID 159319322) has the molecular formula C52H59N5O7S+2 and a molecular weight of 898.14 g/mol. Its IUPAC name is 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide
PubChem CID159319322
Molecular FormulaC52H59N5O7S+2
Molecular Weight898.14 g/mol
Exact Mass897.41
IUPAC Name2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide
SMILESCCC(=O)NCC[n+]1ccccc1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O.CCC(=O)OCC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21
InChIInChI=1S/C27H29N2O4S.C25H29N3O3/c1-4-26(30)32-16-15-29-22-9-7-8-10-24(22)34-25(29)14-12-20-17-19-11-13-21(28(5-2)6-3)18-23(19)33-27(20)31;1-4-24(29)26-14-16-28-15-8-7-9-21(28)12-11-20-17-19-10-13-22(27(5-2)6-3)18-23(19)31-25(20)30/h7-14,17-18H,4-6,15-16H2,1-3H3;7-13,15,17-18H,4-6,14,16H2,1-3H3/q+1;/p+1
InChIKeyLDNYQHOWBLTWNC-UHFFFAOYSA-O
XLogP8.89
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.14
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide 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-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 123607433
tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate
CID 59863982
3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426803
CID 157078232
CID 157078232
N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide
CID 74404268
3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 123465645
7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 123890842
3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426800
2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid
CID 123893141
2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate
CID 11599393
methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate
CID 170959769
7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 140785647

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide?
The IUPAC name of 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide (CID 159319322) is 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide.
What is the SMILES notation for 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide?
The canonical SMILES for 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide is CCC(=O)NCC[n+]1ccccc1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O.CCC(=O)OCC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21.
What is the InChIKey of 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide?
The InChIKey is LDNYQHOWBLTWNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29N2O4S.C25H29N3O3/c1-4-26(30)32-16-15-29-22-9-7-8-10-24(22)34-25(29)14-12-20-17-19-11-13-21(28(5-2)6-3)18-23(19)33-27(20)31;1-4-24(29)26-14-16-28-15-8-7-9-21(28)12-11-20-17-19-10-13-22(27(5-2)6-3)18-23(19)31-25(20)30/h7-14,17-18H,4-6,15-16H2,1-3H3;7-13,15,17-18H,4-6,14,16H2,1-3H3/q+1;/p+1.
What are the key properties of 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide?
2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide has a molecular weight of 898.14 g/mol, XLogP of 8.89, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl propanoate;N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]propanamide is sourced from PubChem (CID 159319322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).