N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide

C14H10BrClN4O2S — CID 4511358

IUPACN-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)NN=Cc1sc(=O)n(Cc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C14H10BrClN4O2S/c15-10-3-1-9(2-4-10)8-20-13(16)11(23-14(20)22)7-18-19-12(21)5-6-17/h1-4,7H,5,8H2,(H,19,21)
InChIKeyAMHIPOAFGJYDHG-UHFFFAOYSA-N
MW413.68 g/mol
LogP2.74
Rot. Bonds5

About N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide

N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide (PubChem CID 4511358) has the molecular formula C14H10BrClN4O2S and a molecular weight of 413.68 g/mol. Its IUPAC name is N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide
PubChem CID4511358
Molecular FormulaC14H10BrClN4O2S
Molecular Weight413.68 g/mol
Exact Mass411.94
IUPAC NameN-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)NN=Cc1sc(=O)n(Cc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C14H10BrClN4O2S/c15-10-3-1-9(2-4-10)8-20-13(16)11(23-14(20)22)7-18-19-12(21)5-6-17/h1-4,7H,5,8H2,(H,19,21)
InChIKeyAMHIPOAFGJYDHG-UHFFFAOYSA-N
XLogP2.74
TPSA87.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.68
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-cyanoacetamide
CID 5375065
3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
CID 6879448
3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
CID 4511203
N-[(2-chlorophenyl)methylideneamino]-2-cyanoacetamide
CID 709280
N-[(E)-(2-chlorophenyl)methylideneamino]-2-cyanoacetamide
CID 6883998
2-cyano-N-[(Z)-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]acetamide
CID 137271628
N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-cyanoacetamide
CID 136918252
3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one
CID 135715288
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915
2-cyano-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 6048140
N-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-cyanoacetamide
CID 5236583
2-cyano-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 3955883

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide (CID 4511358) is N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide is N#CCC(=O)NN=Cc1sc(=O)n(Cc2ccc(Br)cc2)c1Cl.
What is the InChIKey of N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide?
The InChIKey is AMHIPOAFGJYDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN4O2S/c15-10-3-1-9(2-4-10)8-20-13(16)11(23-14(20)22)7-18-19-12(21)5-6-17/h1-4,7H,5,8H2,(H,19,21).
What are the key properties of N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide?
N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide has a molecular weight of 413.68 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 4511358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).