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

C15H17N3O2S2 — CID 3044319

IUPAC[4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
SMILESCc1ccccc1-n1c(N)c(C(=O)N2CCOCC2)sc1=S
InChIInChI=1S/C15H17N3O2S2/c1-10-4-2-3-5-11(10)18-13(16)12(22-15(18)21)14(19)17-6-8-20-9-7-17/h2-5H,6-9,16H2,1H3
InChIKeyWTMMMLVWPKAJBZ-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.63
Rot. Bonds2

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

[4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 3044319) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
PubChem CID3044319
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name[4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
SMILESCc1ccccc1-n1c(N)c(C(=O)N2CCOCC2)sc1=S
InChIInChI=1S/C15H17N3O2S2/c1-10-4-2-3-5-11(10)18-13(16)12(22-15(18)21)14(19)17-6-8-20-9-7-17/h2-5H,6-9,16H2,1H3
InChIKeyWTMMMLVWPKAJBZ-UHFFFAOYSA-N
XLogP2.63
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3656404
[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287520
methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
CID 27536961
[4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 46287527
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
[4-amino-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 42585324
(2-hydroxy-6-methylphenyl)-morpholin-4-ylmethanone
CID 162422305
6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 92907226
[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22589815
(3-hydroxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 94036706
(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-morpholin-4-ylmethanone
CID 2820168
(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-2-yl)-morpholin-4-ylmethanone
CID 3245660

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone (CID 3044319) is [4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone is Cc1ccccc1-n1c(N)c(C(=O)N2CCOCC2)sc1=S.
What is the InChIKey of [4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is WTMMMLVWPKAJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-10-4-2-3-5-11(10)18-13(16)12(22-15(18)21)14(19)17-6-8-20-9-7-17/h2-5H,6-9,16H2,1H3.
What are the key properties of [4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
[4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 335.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3044319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).