N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide

C18H16ClN3O3S2 — CID 18808957

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide
SMILESCC(C)=C1SC(=O)N(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)C1=O
InChIInChI=1S/C18H16ClN3O3S2/c1-10(2)15-16(24)22(18(25)27-15)9-14(23)21-17-20-8-13(26-17)7-11-3-5-12(19)6-4-11/h3-6,8H,7,9H2,1-2H3,(H,20,21,23)
InChIKeyTWIGASZRYKVGFJ-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.32
Rot. Bonds5

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide (PubChem CID 18808957) has the molecular formula C18H16ClN3O3S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide
PubChem CID18808957
Molecular FormulaC18H16ClN3O3S2
Molecular Weight421.93 g/mol
Exact Mass421.03
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide
SMILESCC(C)=C1SC(=O)N(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)C1=O
InChIInChI=1S/C18H16ClN3O3S2/c1-10(2)15-16(24)22(18(25)27-15)9-14(23)21-17-20-8-13(26-17)7-11-3-5-12(19)6-4-11/h3-6,8H,7,9H2,1-2H3,(H,20,21,23)
InChIKeyTWIGASZRYKVGFJ-UHFFFAOYSA-N
XLogP4.32
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 1382849
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 18808515
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 26011308
2-[(5Z)-5-[(2,5-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 162395743
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 18874073
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 2239702
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 24645705
2-benzylsulfanyl-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 23854688
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 17034977
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 3925208
N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide
CID 26708433
6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide
CID 6387894

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide (CID 18808957) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide is CC(C)=C1SC(=O)N(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)C1=O.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide?
The InChIKey is TWIGASZRYKVGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S2/c1-10(2)15-16(24)22(18(25)27-15)9-14(23)21-17-20-8-13(26-17)7-11-3-5-12(19)6-4-11/h3-6,8H,7,9H2,1-2H3,(H,20,21,23).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide?
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide has a molecular weight of 421.93 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dioxo-5-propan-2-ylidene-1,3-thiazolidin-3-yl)acetamide is sourced from PubChem (CID 18808957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).