[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate

C14H13N2O3S2+ — CID 136992666

IUPAC[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate
SMILESC[n+]1c(/C=C2\SCC(=O)N2COC=O)sc2ccccc21
InChIInChI=1S/C14H13N2O3S2/c1-15-10-4-2-3-5-11(10)21-13(15)6-14-16(8-19-9-17)12(18)7-20-14/h2-6,9H,7-8H2,1H3/q+1
InChIKeyQRFNCEKYSDTYDC-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.73
Rot. Bonds4

About [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate

[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate (PubChem CID 136992666) has the molecular formula C14H13N2O3S2+ and a molecular weight of 321.40 g/mol. Its IUPAC name is [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate.

Molecular Properties

Compound Name[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate
PubChem CID136992666
Molecular FormulaC14H13N2O3S2+
Molecular Weight321.40 g/mol
Exact Mass321.04
IUPAC Name[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate
SMILESC[n+]1c(/C=C2\SCC(=O)N2COC=O)sc2ccccc21
InChIInChI=1S/C14H13N2O3S2/c1-15-10-4-2-3-5-11(10)21-13(15)6-14-16(8-19-9-17)12(18)7-20-14/h2-6,9H,7-8H2,1H3/q+1
InChIKeyQRFNCEKYSDTYDC-UHFFFAOYSA-N
XLogP1.73
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate with MolForge

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

Launch Full Analysis

Related Compounds

Dithiazanine
CID 5473758
3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium
CID 5709760
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370
Benzothiazol-2-YL-acetic acid ethyl ester
CID 359796
ST050344
CID 567790
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethanone
CID 660098
Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)
CID 76567
benzothiazolium, 2-methyl-3-(3-sulfobutyl)-, inner salt
CID 112609
Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl)-
CID 5702698
Thiazolium, 3-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-4-methyl-, acetate
CID 135515225
Benzothiazolium, 3-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, trihydrate
CID 135515245
3,3'-Diethylthiacarbocyanine
CID 13487

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate?
The IUPAC name of [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate (CID 136992666) is [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate.
What is the SMILES notation for [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate?
The canonical SMILES for [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate is C[n+]1c(/C=C2\SCC(=O)N2COC=O)sc2ccccc21.
What is the InChIKey of [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate?
The InChIKey is QRFNCEKYSDTYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2O3S2/c1-15-10-4-2-3-5-11(10)21-13(15)6-14-16(8-19-9-17)12(18)7-20-14/h2-6,9H,7-8H2,1H3/q+1.
What are the key properties of [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate?
[(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate has a molecular weight of 321.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate is sourced from PubChem (CID 136992666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).