2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione

C19H10ClN3O4S — CID 155528570

IUPAC2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C(=O)c2ccccc21
InChIInChI=1S/C19H10ClN3O4S/c20-15-16(18(25)13-4-2-1-3-12(13)17(15)24)22-19-21-14(9-28-19)10-5-7-11(8-6-10)23(26)27/h1-9H,(H,21,22)
InChIKeyLTCZMJDQCKEPJU-UHFFFAOYSA-N
MW411.83 g/mol
LogP4.66
Rot. Bonds4

About 2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione

2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione (PubChem CID 155528570) has the molecular formula C19H10ClN3O4S and a molecular weight of 411.83 g/mol. Its IUPAC name is 2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione
PubChem CID155528570
Molecular FormulaC19H10ClN3O4S
Molecular Weight411.83 g/mol
Exact Mass411.01
IUPAC Name2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C(=O)c2ccccc21
InChIInChI=1S/C19H10ClN3O4S/c20-15-16(18(25)13-4-2-1-3-12(13)17(15)24)22-19-21-14(9-28-19)10-5-7-11(8-6-10)23(26)27/h1-9H,(H,21,22)
InChIKeyLTCZMJDQCKEPJU-UHFFFAOYSA-N
XLogP4.66
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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

N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286
4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 90730964
N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 19132871
4-(2-methylphenyl)-N-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 135223031
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203678
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 158527700
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea
CID 4078223
N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 59088612
N-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 2959231

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione (CID 155528570) is 2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione is O=C1C(Cl)=C(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione?
The InChIKey is LTCZMJDQCKEPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClN3O4S/c20-15-16(18(25)13-4-2-1-3-12(13)17(15)24)22-19-21-14(9-28-19)10-5-7-11(8-6-10)23(26)27/h1-9H,(H,21,22).
What are the key properties of 2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione?
2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione has a molecular weight of 411.83 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione is sourced from PubChem (CID 155528570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).