1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide

C11H13N3O4S3 — CID 136571392

IUPAC1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide
SMILESCC(CNS(=O)(=O)Cc1csc([N+](=O)[O-])c1)c1nccs1
InChIInChI=1S/C11H13N3O4S3/c1-8(11-12-2-3-19-11)5-13-21(17,18)7-9-4-10(14(15)16)20-6-9/h2-4,6,8,13H,5,7H2,1H3
InChIKeyALJASNNYXDKRNM-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.34
Rot. Bonds7

About 1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide

1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide (PubChem CID 136571392) has the molecular formula C11H13N3O4S3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide.

Molecular Properties

Compound Name1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide
PubChem CID136571392
Molecular FormulaC11H13N3O4S3
Molecular Weight347.44 g/mol
Exact Mass347.01
IUPAC Name1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide
SMILESCC(CNS(=O)(=O)Cc1csc([N+](=O)[O-])c1)c1nccs1
InChIInChI=1S/C11H13N3O4S3/c1-8(11-12-2-3-19-11)5-13-21(17,18)7-9-4-10(14(15)16)20-6-9/h2-4,6,8,13H,5,7H2,1H3
InChIKeyALJASNNYXDKRNM-UHFFFAOYSA-N
XLogP2.34
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

5-nitro-N-[(2R)-2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 124680383
5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 113428773
4-(2-chloroethyl)-N-[2-(1,3-thiazol-2-yl)propyl]benzenesulfonamide
CID 104600728
(5-nitrothiophen-3-yl)methanesulfonamide
CID 62083503
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577326
6-chloro-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 114128802
N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104585029
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 104579241
N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104584889
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577201

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide?
The IUPAC name of 1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide (CID 136571392) is 1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide.
What is the SMILES notation for 1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide?
The canonical SMILES for 1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide is CC(CNS(=O)(=O)Cc1csc([N+](=O)[O-])c1)c1nccs1.
What is the InChIKey of 1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide?
The InChIKey is ALJASNNYXDKRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S3/c1-8(11-12-2-3-19-11)5-13-21(17,18)7-9-4-10(14(15)16)20-6-9/h2-4,6,8,13H,5,7H2,1H3.
What are the key properties of 1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide?
1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrothiophen-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]methanesulfonamide is sourced from PubChem (CID 136571392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).