4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine

C18H16ClN4O2S+ — CID 50878204

IUPAC4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine
SMILESC=CC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O2S/c1-2-9-22-17(12-3-5-13(19)6-4-12)11-26-18(22)21-14-7-8-15(20)16(10-14)23(24)25/h2-8,10-11H,1,9,20H2/p+1
InChIKeyZFUPEEXJJMMTRE-UHFFFAOYSA-O
MW387.87 g/mol
LogP4.78
Rot. Bonds6

About 4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine

4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine (PubChem CID 50878204) has the molecular formula C18H16ClN4O2S+ and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine
PubChem CID50878204
Molecular FormulaC18H16ClN4O2S+
Molecular Weight387.87 g/mol
Exact Mass387.07
IUPAC Name4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine
SMILESC=CC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O2S/c1-2-9-22-17(12-3-5-13(19)6-4-12)11-26-18(22)21-14-7-8-15(20)16(10-14)23(24)25/h2-8,10-11H,1,9,20H2/p+1
InChIKeyZFUPEEXJJMMTRE-UHFFFAOYSA-O
XLogP4.78
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-chlorophenyl)-2-nitroaniline
CID 10776983
4-chloro-2-nitroaniline
CID 6979
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
4-amino-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 43348560
N-(4-amino-3-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 23464321
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 121334834
N-(4-amino-3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 170986417
2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 121334764
4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine
CID 140626273
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine (CID 50878204) is 4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine is C=CC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine?
The InChIKey is ZFUPEEXJJMMTRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15ClN4O2S/c1-2-9-22-17(12-3-5-13(19)6-4-12)11-26-18(22)21-14-7-8-15(20)16(10-14)23(24)25/h2-8,10-11H,1,9,20H2/p+1.
What are the key properties of 4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine?
4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine has a molecular weight of 387.87 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 50878204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).