N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide

C17H19N3O2S2 — CID 135649533

IUPACN-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(/N=C/c2sc(=S)n(C3CCCC3)c2O)c1
InChIInChI=1S/C17H19N3O2S2/c1-11(21)19-13-6-4-5-12(9-13)18-10-15-16(22)20(17(23)24-15)14-7-2-3-8-14/h4-6,9-10,14,22H,2-3,7-8H2,1H3,(H,19,21)/b18-10+
InChIKeyKGZPKDYIJCWXAE-VCHYOVAHSA-N
MW361.49 g/mol
LogP4.81
Rot. Bonds4

About N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide

N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide (PubChem CID 135649533) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide
PubChem CID135649533
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC NameN-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(/N=C/c2sc(=S)n(C3CCCC3)c2O)c1
InChIInChI=1S/C17H19N3O2S2/c1-11(21)19-13-6-4-5-12(9-13)18-10-15-16(22)20(17(23)24-15)14-7-2-3-8-14/h4-6,9-10,14,22H,2-3,7-8H2,1H3,(H,19,21)/b18-10+
InChIKeyKGZPKDYIJCWXAE-VCHYOVAHSA-N
XLogP4.81
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide?
The IUPAC name of N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide (CID 135649533) is N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide.
What is the SMILES notation for N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide?
The canonical SMILES for N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide is CC(=O)Nc1cccc(/N=C/c2sc(=S)n(C3CCCC3)c2O)c1.
What is the InChIKey of N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide?
The InChIKey is KGZPKDYIJCWXAE-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-11(21)19-13-6-4-5-12(9-13)18-10-15-16(22)20(17(23)24-15)14-7-2-3-8-14/h4-6,9-10,14,22H,2-3,7-8H2,1H3,(H,19,21)/b18-10+.
What are the key properties of N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide?
N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide has a molecular weight of 361.49 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyclopentyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide is sourced from PubChem (CID 135649533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).