N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C17H18N2O4S2 — CID 77115441

IUPACN-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(C=C2SC(=S)N(C)C2=O)ccc1OCC(=O)NC1CC1
InChIInChI=1S/C17H18N2O4S2/c1-19-16(21)14(25-17(19)24)8-10-3-6-12(13(7-10)22-2)23-9-15(20)18-11-4-5-11/h3,6-8,11H,4-5,9H2,1-2H3,(H,18,20)
InChIKeyQYZGBCZNJPWDBP-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.18
Rot. Bonds6

About N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 77115441) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID77115441
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC NameN-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(C=C2SC(=S)N(C)C2=O)ccc1OCC(=O)NC1CC1
InChIInChI=1S/C17H18N2O4S2/c1-19-16(21)14(25-17(19)24)8-10-3-6-12(13(7-10)22-2)23-9-15(20)18-11-4-5-11/h3,6-8,11H,4-5,9H2,1-2H3,(H,18,20)
InChIKeyQYZGBCZNJPWDBP-UHFFFAOYSA-N
XLogP2.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873312
N-cyclopentyl-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2912369
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262519
ethyl 2-[[2-[2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18807763
N-cyclopropyl-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7973430
2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 44821247
(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328545
2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6275414
ethyl 2-[2-methoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873098
2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide
CID 126353232
2-[2-methoxy-4-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126367642
2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126336895

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 77115441) is N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is COc1cc(C=C2SC(=S)N(C)C2=O)ccc1OCC(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is QYZGBCZNJPWDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-19-16(21)14(25-17(19)24)8-10-3-6-12(13(7-10)22-2)23-9-15(20)18-11-4-5-11/h3,6-8,11H,4-5,9H2,1-2H3,(H,18,20).
What are the key properties of N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 378.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 77115441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).