1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid

C29H31Cl2N4O2S+ — CID 20618397

IUPAC1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid
SMILESCCN1C(=C/C=C/c2sc3ccc(N4C=CCCC4C(=O)O)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C29H30Cl2N4O2S/c1-4-32-23-17-20(30)21(31)18-24(23)33(5-2)27(32)11-9-12-28-34(6-3)25-16-19(13-14-26(25)38-28)35-15-8-7-10-22(35)29(36)37/h8-9,11-18,22H,4-7,10H2,1-3H3/p+1
InChIKeyNXAZPFLHMUAACZ-UHFFFAOYSA-O
MW570.57 g/mol
LogP7.30
Rot. Bonds7

About 1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid

1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid (PubChem CID 20618397) has the molecular formula C29H31Cl2N4O2S+ and a molecular weight of 570.57 g/mol. Its IUPAC name is 1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid
PubChem CID20618397
Molecular FormulaC29H31Cl2N4O2S+
Molecular Weight570.57 g/mol
Exact Mass569.15
IUPAC Name1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid
SMILESCCN1C(=C/C=C/c2sc3ccc(N4C=CCCC4C(=O)O)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C29H30Cl2N4O2S/c1-4-32-23-17-20(30)21(31)18-24(23)33(5-2)27(32)11-9-12-28-34(6-3)25-16-19(13-14-26(25)38-28)35-15-8-7-10-22(35)29(36)37/h8-9,11-18,22H,4-7,10H2,1-3H3/p+1
InChIKeyNXAZPFLHMUAACZ-UHFFFAOYSA-O
XLogP7.30
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid?
The IUPAC name of 1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid (CID 20618397) is 1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid is CCN1C(=C/C=C/c2sc3ccc(N4C=CCCC4C(=O)O)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid?
The InChIKey is NXAZPFLHMUAACZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30Cl2N4O2S/c1-4-32-23-17-20(30)21(31)18-24(23)33(5-2)27(32)11-9-12-28-34(6-3)25-16-19(13-14-26(25)38-28)35-15-8-7-10-22(35)29(36)37/h8-9,11-18,22H,4-7,10H2,1-3H3/p+1.
What are the key properties of 1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid?
1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 20618397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).