2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole

C7H7ClN2O2S — CID 170498813

IUPAC2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(C=CCCCl)s1
InChIInChI=1S/C7H7ClN2O2S/c8-4-2-1-3-6-9-5-7(13-6)10(11)12/h1,3,5H,2,4H2
InChIKeyYGFNLCCQZSWIAA-UHFFFAOYSA-N
MW218.66 g/mol
LogP2.69
Rot. Bonds4

About 2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole

2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole (PubChem CID 170498813) has the molecular formula C7H7ClN2O2S and a molecular weight of 218.66 g/mol. Its IUPAC name is 2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole
PubChem CID170498813
Molecular FormulaC7H7ClN2O2S
Molecular Weight218.66 g/mol
Exact Mass217.99
IUPAC Name2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(C=CCCCl)s1
InChIInChI=1S/C7H7ClN2O2S/c8-4-2-1-3-6-9-5-7(13-6)10(11)12/h1,3,5H,2,4H2
InChIKeyYGFNLCCQZSWIAA-UHFFFAOYSA-N
XLogP2.69
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[(E)-2-pyridin-4-ylethenyl]-1,3-thiazole
CID 6479539
2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
CID 170499473
N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline
CID 14931796
2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid
CID 170476297
[(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea
CID 3008054
methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169477395
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
2-(5-nitro-1,3-thiazol-2-yl)acetic acid
CID 102771968
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806
2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene
CID 170499814
1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
CID 170499578
2-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]ethanesulfonamide
CID 102771756

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole?
The IUPAC name of 2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole (CID 170498813) is 2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole?
The canonical SMILES for 2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole is O=[N+]([O-])c1cnc(C=CCCCl)s1.
What is the InChIKey of 2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole?
The InChIKey is YGFNLCCQZSWIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2S/c8-4-2-1-3-6-9-5-7(13-6)10(11)12/h1,3,5H,2,4H2.
What are the key properties of 2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole?
2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole has a molecular weight of 218.66 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole is sourced from PubChem (CID 170498813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).