[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid

C10H12ClN4O4PS — CID 174731566

IUPAC[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid
SMILESN#C/N=C1\SCCN1Cc1ccc(Cl)nc1.O=P(O)(O)O
InChIInChI=1S/C10H9ClN4S.H3O4P/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-5(2,3)4/h1-2,5H,3-4,6H2;(H3,1,2,3,4)/b14-10-;
InChIKeyUOYVQUYRQLLDFJ-DZOOLQPHSA-N
MW350.72 g/mol
LogP1.19
Rot. Bonds2

About [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid

[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid (PubChem CID 174731566) has the molecular formula C10H12ClN4O4PS and a molecular weight of 350.72 g/mol. Its IUPAC name is [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid.

Molecular Properties

Compound Name[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid
PubChem CID174731566
Molecular FormulaC10H12ClN4O4PS
Molecular Weight350.72 g/mol
Exact Mass350.00
IUPAC Name[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid
SMILESN#C/N=C1\SCCN1Cc1ccc(Cl)nc1.O=P(O)(O)O
InChIInChI=1S/C10H9ClN4S.H3O4P/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-5(2,3)4/h1-2,5H,3-4,6H2;(H3,1,2,3,4)/b14-10-;
InChIKeyUOYVQUYRQLLDFJ-DZOOLQPHSA-N
XLogP1.19
TPSA130.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.72
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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
(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide
CID 18414562
(3-benzyl-1,3-thiazolidin-2-ylidene)cyanamide
CID 14306192
[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-(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
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 90028683
[3-[(3-hydroxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
CID 14306196
[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
CID 172986850
[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide
CID 10967824
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
CID 136659602
naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate
CID 44600105

Frequently Asked Questions

What is the IUPAC name of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid?
The IUPAC name of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid (CID 174731566) is [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid.
What is the SMILES notation for [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid?
The canonical SMILES for [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid is N#C/N=C1\SCCN1Cc1ccc(Cl)nc1.O=P(O)(O)O.
What is the InChIKey of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid?
The InChIKey is UOYVQUYRQLLDFJ-DZOOLQPHSA-N. The full InChI is InChI=1S/C10H9ClN4S.H3O4P/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-5(2,3)4/h1-2,5H,3-4,6H2;(H3,1,2,3,4)/b14-10-;.
What are the key properties of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid?
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid has a molecular weight of 350.72 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid is sourced from PubChem (CID 174731566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).