[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene

C20H19ClN2O6S3 — CID 161137736

IUPAC[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene
SMILESC=C.Cc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CS(=O)(=O)[O-])c2c1C
InChIInChI=1S/C18H15ClN2O6S3.C2H4/c1-9-10(2)28-18-17(9)21(8-30(24,25)26)14(27-18)6-15-20(7-16(22)23)12-5-11(19)3-4-13(12)29-15;1-2/h3-6H,7-8H2,1-2H3,(H-,22,23,24,25,26);1-2H2
InChIKeyJTUFOMXXPKMZNU-UHFFFAOYSA-N
MW515.03 g/mol
LogP4.35
Rot. Bonds5

About [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene

[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene (PubChem CID 161137736) has the molecular formula C20H19ClN2O6S3 and a molecular weight of 515.03 g/mol. Its IUPAC name is [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene.

Molecular Properties

Compound Name[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene
PubChem CID161137736
Molecular FormulaC20H19ClN2O6S3
Molecular Weight515.03 g/mol
Exact Mass514.01
IUPAC Name[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene
SMILESC=C.Cc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CS(=O)(=O)[O-])c2c1C
InChIInChI=1S/C18H15ClN2O6S3.C2H4/c1-9-10(2)28-18-17(9)21(8-30(24,25)26)14(27-18)6-15-20(7-16(22)23)12-5-11(19)3-4-13(12)29-15;1-2/h3-6H,7-8H2,1-2H3,(H-,22,23,24,25,26);1-2H2
InChIKeyJTUFOMXXPKMZNU-UHFFFAOYSA-N
XLogP4.35
TPSA114.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene 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 [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene?
The IUPAC name of [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene (CID 161137736) is [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene.
What is the SMILES notation for [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene?
The canonical SMILES for [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene is C=C.Cc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CS(=O)(=O)[O-])c2c1C.
What is the InChIKey of [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene?
The InChIKey is JTUFOMXXPKMZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O6S3.C2H4/c1-9-10(2)28-18-17(9)21(8-30(24,25)26)14(27-18)6-15-20(7-16(22)23)12-5-11(19)3-4-13(12)29-15;1-2/h3-6H,7-8H2,1-2H3,(H-,22,23,24,25,26);1-2H2.
What are the key properties of [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene?
[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene has a molecular weight of 515.03 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate;ethene is sourced from PubChem (CID 161137736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).