(5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H23IN2OS3 — CID 177460410

IUPAC(5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1c2ccc(I)cc2Sc2cc(/C=C3\SC(=S)N(C)C3=O)ccc21
InChIInChI=1S/C23H23IN2OS3/c1-3-4-5-6-11-26-17-9-7-15(13-21-22(27)25(2)23(28)30-21)12-19(17)29-20-14-16(24)8-10-18(20)26/h7-10,12-14H,3-6,11H2,1-2H3/b21-13-
InChIKeyVQVUZZVCCGRBMF-BKUYFWCQSA-N
MW566.56 g/mol
LogP7.31
Rot. Bonds6

About (5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 177460410) has the molecular formula C23H23IN2OS3 and a molecular weight of 566.56 g/mol. Its IUPAC name is (5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID177460410
Molecular FormulaC23H23IN2OS3
Molecular Weight566.56 g/mol
Exact Mass566.00
IUPAC Name(5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1c2ccc(I)cc2Sc2cc(/C=C3\SC(=S)N(C)C3=O)ccc21
InChIInChI=1S/C23H23IN2OS3/c1-3-4-5-6-11-26-17-9-7-15(13-21-22(27)25(2)23(28)30-21)12-19(17)29-20-14-16(24)8-10-18(20)26/h7-10,12-14H,3-6,11H2,1-2H3/b21-13-
InChIKeyVQVUZZVCCGRBMF-BKUYFWCQSA-N
XLogP7.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57409184
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5067884
(5Z)-3-methyl-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6133584
2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71769156
(5Z)-3-butyl-5-[(3-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 20834404
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
(5Z)-3-decyl-5-[[5-[5-[(Z)-(3-decyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140958644
3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3656001
5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1312270

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 177460410) is (5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1c2ccc(I)cc2Sc2cc(/C=C3\SC(=S)N(C)C3=O)ccc21.
What is the InChIKey of (5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VQVUZZVCCGRBMF-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H23IN2OS3/c1-3-4-5-6-11-26-17-9-7-15(13-21-22(27)25(2)23(28)30-21)12-19(17)29-20-14-16(24)8-10-18(20)26/h7-10,12-14H,3-6,11H2,1-2H3/b21-13-.
What are the key properties of (5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 566.56 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 177460410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).