N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine

C21H18FN4O2S+ — CID 118365004

IUPACN-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCc3cc[n+](Cc4ccc(F)cc4)cc3)sc2c1
InChIInChI=1S/C21H18FN4O2S/c22-17-3-1-16(2-4-17)14-25-11-8-15(9-12-25)7-10-23-21-24-19-6-5-18(26(27)28)13-20(19)29-21/h1-6,8-9,11-13H,7,10,14H2,(H,23,24)/q+1
InChIKeyPRXIEXWZIFEMSH-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.33
Rot. Bonds7

About N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine

N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 118365004) has the molecular formula C21H18FN4O2S+ and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine
PubChem CID118365004
Molecular FormulaC21H18FN4O2S+
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCc3cc[n+](Cc4ccc(F)cc4)cc3)sc2c1
InChIInChI=1S/C21H18FN4O2S/c22-17-3-1-16(2-4-17)14-25-11-8-15(9-12-25)7-10-23-21-24-19-6-5-18(26(27)28)13-20(19)29-21/h1-6,8-9,11-13H,7,10,14H2,(H,23,24)/q+1
InChIKeyPRXIEXWZIFEMSH-UHFFFAOYSA-N
XLogP4.33
TPSA71.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
(4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
CID 58627956
(4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
CID 58628131
1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 23549155
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575171
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575244
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 63231503
N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 9402533
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine (CID 118365004) is N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(NCCc3cc[n+](Cc4ccc(F)cc4)cc3)sc2c1.
What is the InChIKey of N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is PRXIEXWZIFEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN4O2S/c22-17-3-1-16(2-4-17)14-25-11-8-15(9-12-25)7-10-23-21-24-19-6-5-18(26(27)28)13-20(19)29-21/h1-6,8-9,11-13H,7,10,14H2,(H,23,24)/q+1.
What are the key properties of N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine?
N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 409.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 118365004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).