(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane

C11H13ClN4S — CID 172923550

IUPAC(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane
SMILESC.[C-]#[N+]/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN4S.CH4/c1-12-14-10-15(4-5-16-10)7-8-2-3-9(11)13-6-8;/h2-3,6H,4-5,7H2;1H4/b14-10-;
InChIKeyLUGITSNBENBYLD-DZOOLQPHSA-N
MW268.77 g/mol
LogP3.11
Rot. Bonds2

About (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane

(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane (PubChem CID 172923550) has the molecular formula C11H13ClN4S and a molecular weight of 268.77 g/mol. Its IUPAC name is (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane.

Molecular Properties

Compound Name(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane
PubChem CID172923550
Molecular FormulaC11H13ClN4S
Molecular Weight268.77 g/mol
Exact Mass268.05
IUPAC Name(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane
SMILESC.[C-]#[N+]/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN4S.CH4/c1-12-14-10-15(4-5-16-10)7-8-2-3-9(11)13-6-8;/h2-3,6H,4-5,7H2;1H4/b14-10-;
InChIKeyLUGITSNBENBYLD-DZOOLQPHSA-N
XLogP3.11
TPSA32.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea
CID 54123222
(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide
CID 18414562
[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
(NZ)-N-[3-[(6-iodo-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]nitrous amide
CID 88559886
[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]hydrazine
CID 89371026
[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
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
CID 88537260
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]amino]-oxidoazanium
CID 142067628
4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane
CID 60773865
N-chloro-1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-amine
CID 162345034

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane?
The IUPAC name of (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane (CID 172923550) is (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane.
What is the SMILES notation for (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane?
The canonical SMILES for (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane is C.[C-]#[N+]/N=C1\SCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane?
The InChIKey is LUGITSNBENBYLD-DZOOLQPHSA-N. The full InChI is InChI=1S/C10H9ClN4S.CH4/c1-12-14-10-15(4-5-16-10)7-8-2-3-9(11)13-6-8;/h2-3,6H,4-5,7H2;1H4/b14-10-;.
What are the key properties of (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane?
(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane has a molecular weight of 268.77 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane is sourced from PubChem (CID 172923550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).