(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one

C19H17N3OS2 — CID 142264437

IUPAC(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C2\CSc3ccccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H17N3OS2/c1-21-14-9-5-6-10-16(14)24-12-15(21)17-18(23)22(19(20)25-17)11-13-7-3-2-4-8-13/h2-10,20H,11-12H2,1H3/b17-15+,20-19-
InChIKeyREDOTJJPZXOCBO-YQLZRBDRSA-N
MW367.50 g/mol
LogP4.15
Rot. Bonds2

About (5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one (PubChem CID 142264437) has the molecular formula C19H17N3OS2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one
PubChem CID142264437
Molecular FormulaC19H17N3OS2
Molecular Weight367.50 g/mol
Exact Mass367.08
IUPAC Name(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C2\CSc3ccccc3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H17N3OS2/c1-21-14-9-5-6-10-16(14)24-12-15(21)17-18(23)22(19(20)25-17)11-13-7-3-2-4-8-13/h2-10,20H,11-12H2,1H3/b17-15+,20-19-
InChIKeyREDOTJJPZXOCBO-YQLZRBDRSA-N
XLogP4.15
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one
CID 142860495
(5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 142860541
3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 1374508
(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 142264450
(5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane
CID 142264505
4-methyl-1,4-benzothiazin-3-imine;hydrochloride
CID 131857879
4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile
CID 142860461
5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
CID 170909376
4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 774117
4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one
CID 129255478
3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine
CID 170909236
(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3093947

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one (CID 142264437) is (5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C2\CSc3ccccc3N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is REDOTJJPZXOCBO-YQLZRBDRSA-N. The full InChI is InChI=1S/C19H17N3OS2/c1-21-14-9-5-6-10-16(14)24-12-15(21)17-18(23)22(19(20)25-17)11-13-7-3-2-4-8-13/h2-10,20H,11-12H2,1H3/b17-15+,20-19-.
What are the key properties of (5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one?
(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 367.50 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 142264437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).