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

C19H18N2OS3 — CID 147555196

IUPAC(5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESCC(C)CN1C(=O)S/C(=C2\Sc3c(ccc4ccccc34)N2C)C1=S
InChIInChI=1S/C19H18N2OS3/c1-11(2)10-21-17(23)16(25-19(21)22)18-20(3)14-9-8-12-6-4-5-7-13(12)15(14)24-18/h4-9,11H,10H2,1-3H3/b18-16-
InChIKeyFRNSFNIGFVLZTD-VLGSPTGOSA-N
MW386.57 g/mol
LogP5.70
Rot. Bonds2

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

(5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 147555196) has the molecular formula C19H18N2OS3 and a molecular weight of 386.57 g/mol. Its IUPAC name is (5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID147555196
Molecular FormulaC19H18N2OS3
Molecular Weight386.57 g/mol
Exact Mass386.06
IUPAC Name(5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESCC(C)CN1C(=O)S/C(=C2\Sc3c(ccc4ccccc34)N2C)C1=S
InChIInChI=1S/C19H18N2OS3/c1-11(2)10-21-17(23)16(25-19(21)22)18-20(3)14-9-8-12-6-4-5-7-13(12)15(14)24-18/h4-9,11H,10H2,1-3H3/b18-16-
InChIKeyFRNSFNIGFVLZTD-VLGSPTGOSA-N
XLogP5.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 131719817
CID 174089087
CID 174089087
(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10337585
(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10570403
(3Z)-3-[(2-ethoxynaphthalen-1-yl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126120865
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
2-(2-methylpropyl)isoindole
CID 174668407
(2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde
CID 88886564
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126146489
N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine
CID 110174266
2-methylidene-3H-benzo[g][1,3]benzothiazole
CID 89191237

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of (5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one (CID 147555196) is (5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for (5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for (5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one is CC(C)CN1C(=O)S/C(=C2\Sc3c(ccc4ccccc34)N2C)C1=S.
What is the InChIKey of (5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is FRNSFNIGFVLZTD-VLGSPTGOSA-N. The full InChI is InChI=1S/C19H18N2OS3/c1-11(2)10-21-17(23)16(25-19(21)22)18-20(3)14-9-8-12-6-4-5-7-13(12)15(14)24-18/h4-9,11H,10H2,1-3H3/b18-16-.
What are the key properties of (5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one?
(5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 386.57 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 147555196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).