N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide

C18H17N5O3S2 — CID 137139971

IUPACN-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(C)=O)s3)S2)c(C)c1
InChIInChI=1S/C18H17N5O3S2/c1-9-6-12(20-10(2)24)4-5-14(9)22-18-23-16(26)15(28-18)7-13-8-19-17(27-13)21-11(3)25/h4-8H,1-3H3,(H,20,24)(H,19,21,25)(H,22,23,26)
InChIKeyCZIJAJIKUFXJEN-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.26
Rot. Bonds4

About N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide

N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide (PubChem CID 137139971) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide
PubChem CID137139971
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC NameN-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(C)=O)s3)S2)c(C)c1
InChIInChI=1S/C18H17N5O3S2/c1-9-6-12(20-10(2)24)4-5-14(9)22-18-23-16(26)15(28-18)7-13-8-19-17(27-13)21-11(3)25/h4-8H,1-3H3,(H,20,24)(H,19,21,25)(H,22,23,26)
InChIKeyCZIJAJIKUFXJEN-UHFFFAOYSA-N
XLogP3.26
TPSA112.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
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
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
N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 137044981
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
2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 137037535
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
N-[4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 135536220
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118906
(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137089498
ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one
CID 158468204
4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 137125230

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide?
The IUPAC name of N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide (CID 137139971) is N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide?
The canonical SMILES for N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide is CC(=O)Nc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(C)=O)s3)S2)c(C)c1.
What is the InChIKey of N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide?
The InChIKey is CZIJAJIKUFXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-9-6-12(20-10(2)24)4-5-14(9)22-18-23-16(26)15(28-18)7-13-8-19-17(27-13)21-11(3)25/h4-8H,1-3H3,(H,20,24)(H,19,21,25)(H,22,23,26).
What are the key properties of N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide?
N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide has a molecular weight of 415.50 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide is sourced from PubChem (CID 137139971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).