[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone

C16H11ClN4O3S — CID 1484830

IUPAC[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone
SMILESNc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)
InChIKeyYQRVBHMYUSGXHL-UHFFFAOYSA-N
MW374.81 g/mol
LogP4.26
Rot. Bonds5

About [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone

[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone (PubChem CID 1484830) has the molecular formula C16H11ClN4O3S and a molecular weight of 374.81 g/mol. Its IUPAC name is [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone
PubChem CID1484830
Molecular FormulaC16H11ClN4O3S
Molecular Weight374.81 g/mol
Exact Mass374.02
IUPAC Name[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone
SMILESNc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)
InChIKeyYQRVBHMYUSGXHL-UHFFFAOYSA-N
XLogP4.26
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone (CID 1484830) is [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone is Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone?
The InChIKey is YQRVBHMYUSGXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20).
What are the key properties of [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone?
[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone has a molecular weight of 374.81 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 1484830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).