[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone

C18H14BrClN4O3S — CID 41115595

IUPAC[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C18H14BrClN4O3S/c19-11-1-3-14-16(9-11)28-18(21-14)23-7-5-22(6-8-23)17(25)13-10-12(20)2-4-15(13)24(26)27/h1-4,9-10H,5-8H2
InChIKeyRHIOZBLYVLQARK-UHFFFAOYSA-N
MW481.76 g/mol
LogP4.58
Rot. Bonds3

About [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone

[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone (PubChem CID 41115595) has the molecular formula C18H14BrClN4O3S and a molecular weight of 481.76 g/mol. Its IUPAC name is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
PubChem CID41115595
Molecular FormulaC18H14BrClN4O3S
Molecular Weight481.76 g/mol
Exact Mass479.97
IUPAC Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C18H14BrClN4O3S/c19-11-1-3-14-16(9-11)28-18(21-14)23-7-5-22(6-8-23)17(25)13-10-12(20)2-4-15(13)24(26)27/h1-4,9-10H,5-8H2
InChIKeyRHIOZBLYVLQARK-UHFFFAOYSA-N
XLogP4.58
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.76
LogP ≤ 54.58
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
The IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone (CID 41115595) is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
The canonical SMILES for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2nc3ccc(Br)cc3s2)CC1.
What is the InChIKey of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
The InChIKey is RHIOZBLYVLQARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O3S/c19-11-1-3-14-16(9-11)28-18(21-14)23-7-5-22(6-8-23)17(25)13-10-12(20)2-4-15(13)24(26)27/h1-4,9-10H,5-8H2.
What are the key properties of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone has a molecular weight of 481.76 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 41115595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).