(4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate

C19H17ClN4O4S — CID 2796146

IUPAC(4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H17ClN4O4S/c20-13-2-7-16-17(12-13)29-18(21-16)22-8-1-9-23(11-10-22)19(25)28-15-5-3-14(4-6-15)24(26)27/h2-7,12H,1,8-11H2
InChIKeyIGUGALJSDNAUSV-UHFFFAOYSA-N
MW432.89 g/mol
LogP4.57
Rot. Bonds3

About (4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate

(4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 2796146) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID2796146
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC Name(4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H17ClN4O4S/c20-13-2-7-16-17(12-13)29-18(21-16)22-8-1-9-23(11-10-22)19(25)28-15-5-3-14(4-6-15)24(26)27/h2-7,12H,1,8-11H2
InChIKeyIGUGALJSDNAUSV-UHFFFAOYSA-N
XLogP4.57
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 54.57
H-Bond Donors ≤ 50
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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Related Compounds

2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 6975716
(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539186
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115802
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553475
3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115804
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 41115595
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate (CID 2796146) is (4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is IGUGALJSDNAUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c20-13-2-7-16-17(12-13)29-18(21-16)22-8-1-9-23(11-10-22)19(25)28-15-5-3-14(4-6-15)24(26)27/h2-7,12H,1,8-11H2.
What are the key properties of (4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate?
(4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 432.89 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2796146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).