[4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate

C23H18ClNO3S3 — CID 134911233

IUPAC[4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate
SMILESCN1/C(=C/C2=S(OS(C)(=O)=O)c3ccccc3C(Cl)=C2)Sc2c1ccc1ccccc21
InChIInChI=1S/C23H18ClNO3S3/c1-25-20-12-11-15-7-3-4-8-17(15)23(20)29-22(25)14-16-13-19(24)18-9-5-6-10-21(18)30(16)28-31(2,26)27/h3-14H,1-2H3/b22-14-
InChIKeyFKFZMZPQIAGCHO-HMAPJEAMSA-N
MW488.06 g/mol
LogP6.21
Rot. Bonds3

About [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate

[4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate (PubChem CID 134911233) has the molecular formula C23H18ClNO3S3 and a molecular weight of 488.06 g/mol. Its IUPAC name is [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate
PubChem CID134911233
Molecular FormulaC23H18ClNO3S3
Molecular Weight488.06 g/mol
Exact Mass487.01
IUPAC Name[4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate
SMILESCN1/C(=C/C2=S(OS(C)(=O)=O)c3ccccc3C(Cl)=C2)Sc2c1ccc1ccccc21
InChIInChI=1S/C23H18ClNO3S3/c1-25-20-12-11-15-7-3-4-8-17(15)23(20)29-22(25)14-16-13-19(24)18-9-5-6-10-21(18)30(16)28-31(2,26)27/h3-14H,1-2H3/b22-14-
InChIKeyFKFZMZPQIAGCHO-HMAPJEAMSA-N
XLogP6.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.06
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate 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 [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate?
The IUPAC name of [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate (CID 134911233) is [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate.
What is the SMILES notation for [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate?
The canonical SMILES for [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate is CN1/C(=C/C2=S(OS(C)(=O)=O)c3ccccc3C(Cl)=C2)Sc2c1ccc1ccccc21.
What is the InChIKey of [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate?
The InChIKey is FKFZMZPQIAGCHO-HMAPJEAMSA-N. The full InChI is InChI=1S/C23H18ClNO3S3/c1-25-20-12-11-15-7-3-4-8-17(15)23(20)29-22(25)14-16-13-19(24)18-9-5-6-10-21(18)30(16)28-31(2,26)27/h3-14H,1-2H3/b22-14-.
What are the key properties of [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate?
[4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate has a molecular weight of 488.06 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(Z)-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]thiochromen-1-yl] methanesulfonate is sourced from PubChem (CID 134911233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).