2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide

C9H10ClN3O2S2 — CID 106390747

IUPAC2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide
SMILESO=S(=O)(NCCn1cccc1)c1cnc(Cl)s1
InChIInChI=1S/C9H10ClN3O2S2/c10-9-11-7-8(16-9)17(14,15)12-3-6-13-4-1-2-5-13/h1-2,4-5,7,12H,3,6H2
InChIKeyLABFSWKMQFTWBJ-UHFFFAOYSA-N
MW291.79 g/mol
LogP1.58
Rot. Bonds5

About 2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide

2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide (PubChem CID 106390747) has the molecular formula C9H10ClN3O2S2 and a molecular weight of 291.79 g/mol. Its IUPAC name is 2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide
PubChem CID106390747
Molecular FormulaC9H10ClN3O2S2
Molecular Weight291.79 g/mol
Exact Mass290.99
IUPAC Name2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide
SMILESO=S(=O)(NCCn1cccc1)c1cnc(Cl)s1
InChIInChI=1S/C9H10ClN3O2S2/c10-9-11-7-8(16-9)17(14,15)12-3-6-13-4-1-2-5-13/h1-2,4-5,7,12H,3,6H2
InChIKeyLABFSWKMQFTWBJ-UHFFFAOYSA-N
XLogP1.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide (CID 106390747) is 2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide is O=S(=O)(NCCn1cccc1)c1cnc(Cl)s1.
What is the InChIKey of 2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide?
The InChIKey is LABFSWKMQFTWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S2/c10-9-11-7-8(16-9)17(14,15)12-3-6-13-4-1-2-5-13/h1-2,4-5,7,12H,3,6H2.
What are the key properties of 2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide?
2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide has a molecular weight of 291.79 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-pyrrol-1-ylethyl)-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 106390747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).