N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine

C13H8ClN3O2S2 — CID 10688355

IUPACN-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C13H8ClN3O2S2/c14-8-1-3-9(4-2-8)15-13-16-10(7-20-13)11-5-6-12(21-11)17(18)19/h1-7H,(H,15,16)
InChIKeyAMIRGUVULTXOPX-UHFFFAOYSA-N
MW337.81 g/mol
LogP5.18
Rot. Bonds4

About N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine

N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine (PubChem CID 10688355) has the molecular formula C13H8ClN3O2S2 and a molecular weight of 337.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine
PubChem CID10688355
Molecular FormulaC13H8ClN3O2S2
Molecular Weight337.81 g/mol
Exact Mass336.97
IUPAC NameN-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C13H8ClN3O2S2/c14-8-1-3-9(4-2-8)15-13-16-10(7-20-13)11-5-6-12(21-11)17(18)19/h1-7H,(H,15,16)
InChIKeyAMIRGUVULTXOPX-UHFFFAOYSA-N
XLogP5.18
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.81
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-(4-iodophenyl)-1,3-thiazol-2-amine
CID 2193688
N-(4-bromophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 3551547
4-(3-chlorophenyl)-N-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 53338312
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzamide
CID 46880290
4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 58911132
1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564240
4-(2,4-dichlorophenyl)-N-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 1340336
4-(4-chlorothiophen-2-yl)-N-phenyl-1,3-thiazol-2-amine
CID 175982198
[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]methanol
CID 118713961
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-methylbenzamide
CID 46880291
4-(2-methylphenyl)-N-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 135223031
N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 19132871

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine (CID 10688355) is N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)s1.
What is the InChIKey of N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine?
The InChIKey is AMIRGUVULTXOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2S2/c14-8-1-3-9(4-2-8)15-13-16-10(7-20-13)11-5-6-12(21-11)17(18)19/h1-7H,(H,15,16).
What are the key properties of N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine?
N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine has a molecular weight of 337.81 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 10688355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).