4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide

C11H11BrN4O3S — CID 60954776

IUPAC4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H11BrN4O3S/c1-2-3-15-6-7(12)4-8(15)10(17)14-11-13-5-9(20-11)16(18)19/h4-6H,2-3H2,1H3,(H,13,14,17)
InChIKeyAGOVQQDPHDBEOX-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.28
Rot. Bonds5

About 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide

4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide (PubChem CID 60954776) has the molecular formula C11H11BrN4O3S and a molecular weight of 359.21 g/mol. Its IUPAC name is 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide
PubChem CID60954776
Molecular FormulaC11H11BrN4O3S
Molecular Weight359.21 g/mol
Exact Mass357.97
IUPAC Name4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H11BrN4O3S/c1-2-3-15-6-7(12)4-8(15)10(17)14-11-13-5-9(20-11)16(18)19/h4-6H,2-3H2,1H3,(H,13,14,17)
InChIKeyAGOVQQDPHDBEOX-UHFFFAOYSA-N
XLogP3.28
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.28
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

4-bromo-N-(5-bromo-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide
CID 60783539
3,5-dibromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 107980172
4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide
CID 54877600
4-bromo-1-propyl-N-(1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
CID 43641258
N-(5-bromo-1,3-thiazol-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 60783546
4-bromo-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-2-carboxamide
CID 43641337
4-bromo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide
CID 61480650
2,4-dibromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 107951779
4-bromo-N-(1H-imidazol-2-yl)-1-propylpyrrole-2-carboxamide
CID 63565030
N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 102820496
4-bromo-1-propyl-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxamide
CID 60956374
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide (CID 60954776) is 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide?
The InChIKey is AGOVQQDPHDBEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O3S/c1-2-3-15-6-7(12)4-8(15)10(17)14-11-13-5-9(20-11)16(18)19/h4-6H,2-3H2,1H3,(H,13,14,17).
What are the key properties of 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide?
4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide has a molecular weight of 359.21 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 60954776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).