(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide

C10H12ClN3O2S2 — CID 18414562

IUPAC(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide
SMILESCS(=O)(=O)/N=C1/SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H12ClN3O2S2/c1-18(15,16)13-10-14(4-5-17-10)7-8-2-3-9(11)12-6-8/h2-3,6H,4-5,7H2,1H3/b13-10+
InChIKeyWQGBWUWJPGYCOP-JLHYYAGUSA-N
MW305.81 g/mol
LogP1.60
Rot. Bonds3

About (NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide

(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide (PubChem CID 18414562) has the molecular formula C10H12ClN3O2S2 and a molecular weight of 305.81 g/mol. Its IUPAC name is (NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide.

Molecular Properties

Compound Name(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide
PubChem CID18414562
Molecular FormulaC10H12ClN3O2S2
Molecular Weight305.81 g/mol
Exact Mass305.01
IUPAC Name(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide
SMILESCS(=O)(=O)/N=C1/SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H12ClN3O2S2/c1-18(15,16)13-10-14(4-5-17-10)7-8-2-3-9(11)12-6-8/h2-3,6H,4-5,7H2,1H3/b13-10+
InChIKeyWQGBWUWJPGYCOP-JLHYYAGUSA-N
XLogP1.60
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea
CID 54123222
(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane
CID 172923550
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid
CID 174731566
naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate
CID 44600105
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]hydrazine
CID 89371026
(NZ)-N-[3-[(6-iodo-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]nitrous amide
CID 88559886
N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide
CID 12056540
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]amino]-oxidoazanium
CID 142067628
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate
CID 135365180
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 87900300
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 90028683

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide?
The IUPAC name of (NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide (CID 18414562) is (NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide.
What is the SMILES notation for (NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide?
The canonical SMILES for (NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide is CS(=O)(=O)/N=C1/SCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of (NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide?
The InChIKey is WQGBWUWJPGYCOP-JLHYYAGUSA-N. The full InChI is InChI=1S/C10H12ClN3O2S2/c1-18(15,16)13-10-14(4-5-17-10)7-8-2-3-9(11)12-6-8/h2-3,6H,4-5,7H2,1H3/b13-10+.
What are the key properties of (NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide?
(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide has a molecular weight of 305.81 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide is sourced from PubChem (CID 18414562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).