2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid

C29H26N2O4S — CID 142314405

IUPAC2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid
SMILESCCN1CCCc2cc(/C(=C(\C)c3nc4ccccc4s3)c3ccccc3C(=O)O)c(OC=O)cc21
InChIInChI=1S/C29H26N2O4S/c1-3-31-14-8-9-19-15-22(25(35-17-32)16-24(19)31)27(20-10-4-5-11-21(20)29(33)34)18(2)28-30-23-12-6-7-13-26(23)36-28/h4-7,10-13,15-17H,3,8-9,14H2,1-2H3,(H,33,34)/b27-18+
InChIKeyOIRVJBPCCUBNHS-OVVQPSECSA-N
MW498.60 g/mol
LogP6.28
Rot. Bonds7

About 2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid

2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid (PubChem CID 142314405) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid
PubChem CID142314405
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid
SMILESCCN1CCCc2cc(/C(=C(\C)c3nc4ccccc4s3)c3ccccc3C(=O)O)c(OC=O)cc21
InChIInChI=1S/C29H26N2O4S/c1-3-31-14-8-9-19-15-22(25(35-17-32)16-24(19)31)27(20-10-4-5-11-21(20)29(33)34)18(2)28-30-23-12-6-7-13-26(23)36-28/h4-7,10-13,15-17H,3,8-9,14H2,1-2H3,(H,33,34)/b27-18+
InChIKeyOIRVJBPCCUBNHS-OVVQPSECSA-N
XLogP6.28
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid (CID 142314405) is 2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid is CCN1CCCc2cc(/C(=C(\C)c3nc4ccccc4s3)c3ccccc3C(=O)O)c(OC=O)cc21.
What is the InChIKey of 2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid?
The InChIKey is OIRVJBPCCUBNHS-OVVQPSECSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-3-31-14-8-9-19-15-22(25(35-17-32)16-24(19)31)27(20-10-4-5-11-21(20)29(33)34)18(2)28-30-23-12-6-7-13-26(23)36-28/h4-7,10-13,15-17H,3,8-9,14H2,1-2H3,(H,33,34)/b27-18+.
What are the key properties of 2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid?
2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid has a molecular weight of 498.60 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzothiazol-2-yl)-1-(1-ethyl-7-formyloxy-3,4-dihydro-2H-quinolin-6-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 142314405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).