N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

C19H25N3O2S2 — CID 4762815

IUPACN-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCCN(CC)CCCNC(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1
InChIInChI=1S/C19H25N3O2S2/c1-4-22(5-2)12-6-11-20-17(23)15-9-7-14(8-10-15)13-16-18(24)21(3)19(25)26-16/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,23)
InChIKeySPBMZWZAOLTNFC-UHFFFAOYSA-N
MW391.56 g/mol
LogP2.98
Rot. Bonds8

About N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 4762815) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID4762815
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC NameN-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCCN(CC)CCCNC(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1
InChIInChI=1S/C19H25N3O2S2/c1-4-22(5-2)12-6-11-20-17(23)15-9-7-14(8-10-15)13-16-18(24)21(3)19(25)26-16/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,23)
InChIKeySPBMZWZAOLTNFC-UHFFFAOYSA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]butanoic acid
CID 6388385
11-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]undecanoic acid
CID 6207216
N-[2-(4-hydroxyphenyl)ethyl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6226710
N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide
CID 6200957
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid
CID 6207238
N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762916
(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid
CID 7657258
(2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250115
4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 4871378
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
CID 7657265

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 4762815) is N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is CCN(CC)CCCNC(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is SPBMZWZAOLTNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c1-4-22(5-2)12-6-11-20-17(23)15-9-7-14(8-10-15)13-16-18(24)21(3)19(25)26-16/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,23).
What are the key properties of N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 391.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 4762815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).