(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H12N2OS3 — CID 10337585

IUPAC(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C2/Sc3ccc4ccccc4c3N2C)SC1=S
InChIInChI=1S/C16H12N2OS3/c1-17-12-10-6-4-3-5-9(10)7-8-11(12)21-15(17)13-14(19)18(2)16(20)22-13/h3-8H,1-2H3/b15-13-
InChIKeyKNSPKXDJPVYNSV-SQFISAMPSA-N
MW344.49 g/mol
LogP4.04
Rot. Bonds

About (5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 10337585) has the molecular formula C16H12N2OS3 and a molecular weight of 344.49 g/mol. Its IUPAC name is (5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID10337585
Molecular FormulaC16H12N2OS3
Molecular Weight344.49 g/mol
Exact Mass344.01
IUPAC Name(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C2/Sc3ccc4ccccc4c3N2C)SC1=S
InChIInChI=1S/C16H12N2OS3/c1-17-12-10-6-4-3-5-9(10)7-8-11(12)21-15(17)13-14(19)18(2)16(20)22-13/h3-8H,1-2H3/b15-13-
InChIKeyKNSPKXDJPVYNSV-SQFISAMPSA-N
XLogP4.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10570403
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3141165
2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59958429
(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one
CID 759310
3-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 5290271
3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1326568
(5Z)-3-ethyl-5-[(2E)-2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2174846
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5027302
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 88802907

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 10337585) is (5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C2/Sc3ccc4ccccc4c3N2C)SC1=S.
What is the InChIKey of (5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KNSPKXDJPVYNSV-SQFISAMPSA-N. The full InChI is InChI=1S/C16H12N2OS3/c1-17-12-10-6-4-3-5-9(10)7-8-11(12)21-15(17)13-14(19)18(2)16(20)22-13/h3-8H,1-2H3/b15-13-.
What are the key properties of (5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 344.49 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 10337585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).