N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C14H19N3OS3 — CID 99579758

IUPACN-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)NCc1cnc(CC(C)C)s1
InChIInChI=1S/C14H19N3OS3/c1-8(2)4-13-16-7-10(20-13)6-15-12(18)5-11-9(3)17-14(19)21-11/h7-8H,4-6H2,1-3H3,(H,15,18)(H,17,19)
InChIKeyZXEXLPXLSQBRPD-UHFFFAOYSA-N
MW341.53 g/mol
LogP3.63
Rot. Bonds6

About N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 99579758) has the molecular formula C14H19N3OS3 and a molecular weight of 341.53 g/mol. Its IUPAC name is N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID99579758
Molecular FormulaC14H19N3OS3
Molecular Weight341.53 g/mol
Exact Mass341.07
IUPAC NameN-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)NCc1cnc(CC(C)C)s1
InChIInChI=1S/C14H19N3OS3/c1-8(2)4-13-16-7-10(20-13)6-15-12(18)5-11-9(3)17-14(19)21-11/h7-8H,4-6H2,1-3H3,(H,15,18)(H,17,19)
InChIKeyZXEXLPXLSQBRPD-UHFFFAOYSA-N
XLogP3.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 99579758) is N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1[nH]c(=S)sc1CC(=O)NCc1cnc(CC(C)C)s1.
What is the InChIKey of N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is ZXEXLPXLSQBRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS3/c1-8(2)4-13-16-7-10(20-13)6-15-12(18)5-11-9(3)17-14(19)21-11/h7-8H,4-6H2,1-3H3,(H,15,18)(H,17,19).
What are the key properties of N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 341.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 99579758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).