(5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen

C29H33N3OS2 — CID 142264377

IUPAC(5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen
SMILESCC.Cc1ccc(C/N=C2\S/C(=C3/CN(C)c4ccccc4S3)C(=O)N2Cc2ccccc2)cc1.[H][H]
InChIInChI=1S/C27H25N3OS2.C2H6.H2/c1-19-12-14-20(15-13-19)16-28-27-30(17-21-8-4-3-5-9-21)26(31)25(33-27)24-18-29(2)22-10-6-7-11-23(22)32-24;1-2;/h3-15H,16-18H2,1-2H3;1-2H3;1H/b25-24-,28-27-;;
InChIKeyDPFCUCHMBCYDAQ-OPNHGTPHSA-N
MW503.74 g/mol
LogP7.35
Rot. Bonds4

About (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen

(5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen (PubChem CID 142264377) has the molecular formula C29H33N3OS2 and a molecular weight of 503.74 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen
PubChem CID142264377
Molecular FormulaC29H33N3OS2
Molecular Weight503.74 g/mol
Exact Mass503.21
IUPAC Name(5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen
SMILESCC.Cc1ccc(C/N=C2\S/C(=C3/CN(C)c4ccccc4S3)C(=O)N2Cc2ccccc2)cc1.[H][H]
InChIInChI=1S/C27H25N3OS2.C2H6.H2/c1-19-12-14-20(15-13-19)16-28-27-30(17-21-8-4-3-5-9-21)26(31)25(33-27)24-18-29(2)22-10-6-7-11-23(22)32-24;1-2;/h3-15H,16-18H2,1-2H3;1-2H3;1H/b25-24-,28-27-;;
InChIKeyDPFCUCHMBCYDAQ-OPNHGTPHSA-N
XLogP7.35
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.74
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen with MolForge

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Related Compounds

5-[4-(Methylsulfanyl)benzylidene]-3-phenyl-2-(phenylimino)-1,3-thiazolidin-4-one
CID 5287092
3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4184794
(Z)-2-((2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)thio)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 4604346
2-[(2Z)-4-[(4-Methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]-N-(2-phenylethyl)acetamide
CID 5999987
(Z)-5-((E)-2-methyl-3-phenylallylidene)-3-(2-oxo-2-(10H-phenothiazin-10-yl)ethyl)-2-thioxothiazolidin-4-one
CID 6534956
(5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 142860481
2-[(4-hydroxy-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidin-2-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 135408199
(2E)-4-methyl-2-[phenyl(phenylsulfanyl)methylidene]-1,4-benzothiazin-3-one
CID 12840929
(2Z)-2-Benzylidene-4-n-utyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 129833785
(2E)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 134916062
(Z)-4-Hexyl-2-(4-methylbenzylidene)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 168326740
4-((2-((10-Ethyl-10h-phenothiazin-3-yl)imino)-4-oxothiazolidin-5-ylidene)methyl)benzonitrile
CID 172645861

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen?
The IUPAC name of (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen (CID 142264377) is (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen.
What is the SMILES notation for (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen?
The canonical SMILES for (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen is CC.Cc1ccc(C/N=C2\S/C(=C3/CN(C)c4ccccc4S3)C(=O)N2Cc2ccccc2)cc1.[H][H].
What is the InChIKey of (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen?
The InChIKey is DPFCUCHMBCYDAQ-OPNHGTPHSA-N. The full InChI is InChI=1S/C27H25N3OS2.C2H6.H2/c1-19-12-14-20(15-13-19)16-28-27-30(17-21-8-4-3-5-9-21)26(31)25(33-27)24-18-29(2)22-10-6-7-11-23(22)32-24;1-2;/h3-15H,16-18H2,1-2H3;1-2H3;1H/b25-24-,28-27-;;.
What are the key properties of (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen?
(5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen has a molecular weight of 503.74 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen is sourced from PubChem (CID 142264377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).