4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

C15H11ClN4O2S3 — CID 18537287

IUPAC4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)c(SC)s1
InChIInChI=1S/C15H11ClN4O2S3/c1-23-15-8(5-12(25-15)13(17)18)14-19-10(6-24-14)7-2-3-9(16)11(4-7)20(21)22/h2-6H,1H3,(H3,17,18)
InChIKeyKIGJPKCRBSBFNE-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.11
Rot. Bonds5

About 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537287) has the molecular formula C15H11ClN4O2S3 and a molecular weight of 410.93 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537287
Molecular FormulaC15H11ClN4O2S3
Molecular Weight410.93 g/mol
Exact Mass409.97
IUPAC Name4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)c(SC)s1
InChIInChI=1S/C15H11ClN4O2S3/c1-23-15-8(5-12(25-15)13(17)18)14-19-10(6-24-14)7-2-3-9(16)11(4-7)20(21)22/h2-6H,1H3,(H3,17,18)
InChIKeyKIGJPKCRBSBFNE-UHFFFAOYSA-N
XLogP5.11
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9929077
5-Methylsulfanyl-4-[4-(4-nitro-phenyl)-thiazol-2-yl]-thiophene-2-carboxamidine
CID 18536922
4-[4-(2,4-Dichloro-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9908936
4-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-methanesulfonyl-thiophene-2-carboxamidine
CID 18537035
4-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-methanesulfinyl-thiophene-2-carboxamidine
CID 18537281
5-Benzylsulfanyl-4-[4-(4-chloro-phenyl)-thiazol-2-yl]-thiophene-2-carboxamidine
CID 18537322
4-(4-Chloro-3-nitrophenyl)-1,3-thiazol-2-amine
CID 359463
2-(4-Chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole
CID 2742353
(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5912434
4-(4-Chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole
CID 2781725
2-[2-(4-Chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 4855946
2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 6219684

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537287) is 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)c(SC)s1.
What is the InChIKey of 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is KIGJPKCRBSBFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2S3/c1-23-15-8(5-12(25-15)13(17)18)14-19-10(6-24-14)7-2-3-9(16)11(4-7)20(21)22/h2-6H,1H3,(H3,17,18).
What are the key properties of 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 410.93 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).