2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide

C27H20N4O2S2 — CID 172645885

IUPAC2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide
SMILESCCN1c2ccccc2Sc2cc(NC(=O)C=c3[nH]c(=O)c(=Cc4ccc(C#N)cc4)s3)ccc21
InChIInChI=1S/C27H20N4O2S2/c1-2-31-20-5-3-4-6-22(20)34-23-14-19(11-12-21(23)31)29-25(32)15-26-30-27(33)24(35-26)13-17-7-9-18(16-28)10-8-17/h3-15H,2H2,1H3,(H,29,32)(H,30,33)
InChIKeyKIGCUKKRNGSAPC-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.18
Rot. Bonds4

About 2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide

2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide (PubChem CID 172645885) has the molecular formula C27H20N4O2S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide
PubChem CID172645885
Molecular FormulaC27H20N4O2S2
Molecular Weight496.62 g/mol
Exact Mass496.10
IUPAC Name2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide
SMILESCCN1c2ccccc2Sc2cc(NC(=O)C=c3[nH]c(=O)c(=Cc4ccc(C#N)cc4)s3)ccc21
InChIInChI=1S/C27H20N4O2S2/c1-2-31-20-5-3-4-6-22(20)34-23-14-19(11-12-21(23)31)29-25(32)15-26-30-27(33)24(35-26)13-17-7-9-18(16-28)10-8-17/h3-15H,2H2,1H3,(H,29,32)(H,30,33)
InChIKeyKIGCUKKRNGSAPC-UHFFFAOYSA-N
XLogP4.18
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2Z)-4-[(4-Methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]-N-(2-phenylethyl)acetamide
CID 5999987
N-(10-ethyl-10h-phenothiazin-3-yl)-2-(4-oxothiazolidin-2-ylidene)acetamide
CID 172645773
4-((2-((10-Ethyl-10h-phenothiazin-3-yl)imino)-4-oxothiazolidin-5-ylidene)methyl)benzonitrile
CID 172645861
N-(10-ethyl-10h-phenothiazin-3-yl)-2-(5-(4-nitrobenzylidene)-4-oxothiazolidin-2-ylidene)acetamide
CID 172645887
(5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1575380
(E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
CID 168859827
4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile
CID 169426036
(E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
CID 169451234
(5E)-5-(4-methylbenzylidene)-3-[3-oxo-3-(10H-phenothiazin-10-yl)propyl]-1,3-thiazolidine-2,4-dione
CID 1368608
(5Z)-5-(4-methylbenzylidene)-3-[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1586969
(5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 11604610
(Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide
CID 67010601

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide?
The IUPAC name of 2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide (CID 172645885) is 2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide.
What is the SMILES notation for 2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide?
The canonical SMILES for 2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide is CCN1c2ccccc2Sc2cc(NC(=O)C=c3[nH]c(=O)c(=Cc4ccc(C#N)cc4)s3)ccc21.
What is the InChIKey of 2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide?
The InChIKey is KIGCUKKRNGSAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2S2/c1-2-31-20-5-3-4-6-22(20)34-23-14-19(11-12-21(23)31)29-25(32)15-26-30-27(33)24(35-26)13-17-7-9-18(16-28)10-8-17/h3-15H,2H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide?
2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide has a molecular weight of 496.62 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(10-ethylphenothiazin-3-yl)acetamide is sourced from PubChem (CID 172645885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).