[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone

C15H17N3OS2 — CID 46287520

IUPAC[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-n2c(N)c(C(=O)N3CCCC3)sc2=S)cc1
InChIInChI=1S/C15H17N3OS2/c1-10-4-6-11(7-5-10)18-13(16)12(21-15(18)20)14(19)17-8-2-3-9-17/h4-7H,2-3,8-9,16H2,1H3
InChIKeyNDCGMKYRZAPEQS-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.39
Rot. Bonds2

About [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone

[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46287520) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID46287520
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-n2c(N)c(C(=O)N3CCCC3)sc2=S)cc1
InChIInChI=1S/C15H17N3OS2/c1-10-4-6-11(7-5-10)18-13(16)12(21-15(18)20)14(19)17-8-2-3-9-17/h4-7H,2-3,8-9,16H2,1H3
InChIKeyNDCGMKYRZAPEQS-UHFFFAOYSA-N
XLogP3.39
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 42585324
[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22589815
[4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287527
4-amino-N-cyclopentyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 46287522
methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
CID 27536961
[4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 3044319
4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile
CID 952028
[4-amino-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287558
(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936
7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 50761996
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone (CID 46287520) is [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(-n2c(N)c(C(=O)N3CCCC3)sc2=S)cc1.
What is the InChIKey of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NDCGMKYRZAPEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-10-4-6-11(7-5-10)18-13(16)12(21-15(18)20)14(19)17-8-2-3-9-17/h4-7H,2-3,8-9,16H2,1H3.
What are the key properties of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 319.45 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46287520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).