3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea

C18H19N5O2S2 — CID 137098309

IUPAC3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea
SMILESCc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(=O)N(C)C)s3)S2)c(C)c1
InChIInChI=1S/C18H19N5O2S2/c1-10-5-6-13(11(2)7-10)20-17-21-15(24)14(27-17)8-12-9-19-16(26-12)22-18(25)23(3)4/h5-9H,1-4H3,(H,19,22,25)(H,20,21,24)
InChIKeyMZCMJBBDPSLADO-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.75
Rot. Bonds3

About 3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea

3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea (PubChem CID 137098309) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea
PubChem CID137098309
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea
SMILESCc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(=O)N(C)C)s3)S2)c(C)c1
InChIInChI=1S/C18H19N5O2S2/c1-10-5-6-13(11(2)7-10)20-17-21-15(24)14(27-17)8-12-9-19-16(26-12)22-18(25)23(3)4/h5-9H,1-4H3,(H,19,22,25)(H,20,21,24)
InChIKeyMZCMJBBDPSLADO-UHFFFAOYSA-N
XLogP3.75
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide
CID 137023194
N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide
CID 137139971
4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid
CID 137156535
2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 137037535
N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 137031089
(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137089498
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628212
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
3-[4-[(E)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948095
N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 137044981
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 137169628

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea (CID 137098309) is 3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea is Cc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(=O)N(C)C)s3)S2)c(C)c1.
What is the InChIKey of 3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea?
The InChIKey is MZCMJBBDPSLADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-10-5-6-13(11(2)7-10)20-17-21-15(24)14(27-17)8-12-9-19-16(26-12)22-18(25)23(3)4/h5-9H,1-4H3,(H,19,22,25)(H,20,21,24).
What are the key properties of 3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea?
3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea has a molecular weight of 401.52 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 137098309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).