1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride

C17H14ClN3O3S — CID 11958835

IUPAC1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.Cl
InChIInChI=1S/C17H13N3O3S.ClH/c1-11(21)12-4-2-6-14(8-12)18-17-19-16(10-24-17)13-5-3-7-15(9-13)20(22)23;/h2-10H,1H3,(H,18,19);1H
InChIKeyVHANQSVHVOUFHG-UHFFFAOYSA-N
MW375.84 g/mol
LogP5.09
Rot. Bonds5

About 1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride

1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride (PubChem CID 11958835) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride
PubChem CID11958835
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.Cl
InChIInChI=1S/C17H13N3O3S.ClH/c1-11(21)12-4-2-6-14(8-12)18-17-19-16(10-24-17)13-5-3-7-15(9-13)20(22)23;/h2-10H,1H3,(H,18,19);1H
InChIKeyVHANQSVHVOUFHG-UHFFFAOYSA-N
XLogP5.09
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.84
LogP ≤ 55.09
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-Phenyl-thiazol-2-yl)-benzamide
CID 746475
4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 718622
{4-Amino-2-[(4-Chlorophenyl)amino]-1,3-Thiazol-5-Yl}(3-Nitrophenyl)methanone
CID 1484830
(2-Anilino-4-methyl-1,3-thiazol-5-yl)-phenylmethanone
CID 2814150
3-acetamido-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2571939
1-[3-(2'-Amino-4'-methyl-[4,5']bithiazolyl-2-ylamino)-phenyl]-ethanone
CID 2866921
1-{3-[(4-Phenyl-1,3-thiazol-2-yl)amino]phenyl}ethanone hydrobromide
CID 2877625
2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3106386
1-(3-(4-Phenylthiazol-2-ylamino)phenyl)ethanone
CID 697281
N-(2-(3-acetylanilino)-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl)acetamide
CID 1117202
N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 2230879
2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 7917487

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride (CID 11958835) is 1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride is CC(=O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.Cl.
What is the InChIKey of 1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride?
The InChIKey is VHANQSVHVOUFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S.ClH/c1-11(21)12-4-2-6-14(8-12)18-17-19-16(10-24-17)13-5-3-7-15(9-13)20(22)23;/h2-10H,1H3,(H,18,19);1H.
What are the key properties of 1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride?
1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride has a molecular weight of 375.84 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 11958835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).