(E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid

C20H27NO6S — CID 25011454

IUPAC(E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid
SMILESCCCCCCCCN1[C@@H](CC(=O)O)c2ccc(/C=C/C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C20H27NO6S/c1-2-3-4-5-6-7-12-21-17(14-20(24)25)16-10-8-15(9-11-19(22)23)13-18(16)28(21,26)27/h8-11,13,17H,2-7,12,14H2,1H3,(H,22,23)(H,24,25)/b11-9+/t17-/m0/s1
InChIKeyRXXNIINWHCUARN-KAMXEHQASA-N
MW409.50 g/mol
LogP3.66
Rot. Bonds11

About (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid

(E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid (PubChem CID 25011454) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid
PubChem CID25011454
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name(E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid
SMILESCCCCCCCCN1[C@@H](CC(=O)O)c2ccc(/C=C/C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C20H27NO6S/c1-2-3-4-5-6-7-12-21-17(14-20(24)25)16-10-8-15(9-11-19(22)23)13-18(16)28(21,26)27/h8-11,13,17H,2-7,12,14H2,1H3,(H,22,23)(H,24,25)/b11-9+/t17-/m0/s1
InChIKeyRXXNIINWHCUARN-KAMXEHQASA-N
XLogP3.66
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid (CID 25011454) is (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid is CCCCCCCCN1[C@@H](CC(=O)O)c2ccc(/C=C/C(=O)O)cc2S1(=O)=O.
What is the InChIKey of (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid?
The InChIKey is RXXNIINWHCUARN-KAMXEHQASA-N. The full InChI is InChI=1S/C20H27NO6S/c1-2-3-4-5-6-7-12-21-17(14-20(24)25)16-10-8-15(9-11-19(22)23)13-18(16)28(21,26)27/h8-11,13,17H,2-7,12,14H2,1H3,(H,22,23)(H,24,25)/b11-9+/t17-/m0/s1.
What are the key properties of (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid?
(E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid has a molecular weight of 409.50 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid is sourced from PubChem (CID 25011454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).