N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide

C18H15N5O2S2 — CID 137044981

IUPACN-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(C=C2S/C(=N\c3ccc4ccn(C)c4c3)NC2=O)s1
InChIInChI=1S/C18H15N5O2S2/c1-10(24)20-17-19-9-13(26-17)8-15-16(25)22-18(27-15)21-12-4-3-11-5-6-23(2)14(11)7-12/h3-9H,1-2H3,(H,19,20,24)(H,21,22,25)
InChIKeyNEWXKPYNHGKRCR-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.48
Rot. Bonds3

About N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 137044981) has the molecular formula C18H15N5O2S2 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID137044981
Molecular FormulaC18H15N5O2S2
Molecular Weight397.49 g/mol
Exact Mass397.07
IUPAC NameN-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(C=C2S/C(=N\c3ccc4ccn(C)c4c3)NC2=O)s1
InChIInChI=1S/C18H15N5O2S2/c1-10(24)20-17-19-9-13(26-17)8-15-16(25)22-18(27-15)21-12-4-3-11-5-6-23(2)14(11)7-12/h3-9H,1-2H3,(H,19,20,24)(H,21,22,25)
InChIKeyNEWXKPYNHGKRCR-UHFFFAOYSA-N
XLogP3.48
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
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

N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide
CID 137139971
5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one
CID 137082149
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
5-[(2-amino-1,3-thiazol-5-yl)methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one
CID 137099356
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
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
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-(3,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444302
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-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate
CID 135765952

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (CID 137044981) is N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(C=C2S/C(=N\c3ccc4ccn(C)c4c3)NC2=O)s1.
What is the InChIKey of N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is NEWXKPYNHGKRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S2/c1-10(24)20-17-19-9-13(26-17)8-15-16(25)22-18(27-15)21-12-4-3-11-5-6-23(2)14(11)7-12/h3-9H,1-2H3,(H,19,20,24)(H,21,22,25).
What are the key properties of N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 397.49 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 137044981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).