(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C16H18N4O4S — CID 9352493

IUPAC(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@H](C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)CC1=O
InChIInChI=1S/C16H18N4O4S/c1-16(2,3)19-8-9(6-13(19)21)14(22)18-15-17-11-5-4-10(20(23)24)7-12(11)25-15/h4-5,7,9H,6,8H2,1-3H3,(H,17,18,22)/t9-/m1/s1
InChIKeyNWWNVFBJEOMEIT-SECBINFHSA-N
MW362.41 g/mol
LogP2.79
Rot. Bonds3

About (3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9352493) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is (3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9352493
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@H](C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)CC1=O
InChIInChI=1S/C16H18N4O4S/c1-16(2,3)19-8-9(6-13(19)21)14(22)18-15-17-11-5-4-10(20(23)24)7-12(11)25-15/h4-5,7,9H,6,8H2,1-3H3,(H,17,18,22)/t9-/m1/s1
InChIKeyNWWNVFBJEOMEIT-SECBINFHSA-N
XLogP2.79
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.79
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

1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081161
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 17081834
1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885866
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862785
N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
CID 56575055
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 46951731
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17081409
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 4129775
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 9352493) is (3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1C[C@H](C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)CC1=O.
What is the InChIKey of (3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NWWNVFBJEOMEIT-SECBINFHSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-16(2,3)19-8-9(6-13(19)21)14(22)18-15-17-11-5-4-10(20(23)24)7-12(11)25-15/h4-5,7,9H,6,8H2,1-3H3,(H,17,18,22)/t9-/m1/s1.
What are the key properties of (3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9352493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).