[4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone

C18H23N3OS2 — CID 46287527

IUPAC[4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCCc1cccc(CC)c1-n1c(N)c(C(=O)N2CCCC2)sc1=S
InChIInChI=1S/C18H23N3OS2/c1-3-12-8-7-9-13(4-2)14(12)21-16(19)15(24-18(21)23)17(22)20-10-5-6-11-20/h7-9H,3-6,10-11,19H2,1-2H3
InChIKeyNSDRSUCMTPXOPP-UHFFFAOYSA-N
MW361.54 g/mol
LogP4.21
Rot. Bonds4

About [4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone

[4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46287527) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is [4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID46287527
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC Name[4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCCc1cccc(CC)c1-n1c(N)c(C(=O)N2CCCC2)sc1=S
InChIInChI=1S/C18H23N3OS2/c1-3-12-8-7-9-13(4-2)14(12)21-16(19)15(24-18(21)23)17(22)20-10-5-6-11-20/h7-9H,3-6,10-11,19H2,1-2H3
InChIKeyNSDRSUCMTPXOPP-UHFFFAOYSA-N
XLogP4.21
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone (CID 46287527) is [4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone is CCc1cccc(CC)c1-n1c(N)c(C(=O)N2CCCC2)sc1=S.
What is the InChIKey of [4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NSDRSUCMTPXOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2/c1-3-12-8-7-9-13(4-2)14(12)21-16(19)15(24-18(21)23)17(22)20-10-5-6-11-20/h7-9H,3-6,10-11,19H2,1-2H3.
What are the key properties of [4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
[4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 361.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(2,6-diethylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46287527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).