[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

C18H19Cl2N9O3S2 — CID 87900300

IUPAC[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
SMILESCN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-].N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN4S.C8H10ClN5O3S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h1-2,5H,3-4,6H2;2H,3-5H2,1H3/b14-10-;11-8+
InChIKeyWQDZZFNGZNWGJU-HFHOCHGJSA-N
MW544.45 g/mol
LogP3.14
Rot. Bonds5

About [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

[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 (PubChem CID 87900300) has the molecular formula C18H19Cl2N9O3S2 and a molecular weight of 544.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87900300
Molecular FormulaC18H19Cl2N9O3S2
Molecular Weight544.45 g/mol
Exact Mass543.04
IUPAC Name[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
SMILESCN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-].N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN4S.C8H10ClN5O3S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h1-2,5H,3-4,6H2;2H,3-5H2,1H3/b14-10-;11-8+
InChIKeyWQDZZFNGZNWGJU-HFHOCHGJSA-N
XLogP3.14
TPSA136.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-].N#C/N=C1\SCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of [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?
The InChIKey is WQDZZFNGZNWGJU-HFHOCHGJSA-N. The full InChI is InChI=1S/C10H9ClN4S.C8H10ClN5O3S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h1-2,5H,3-4,6H2;2H,3-5H2,1H3/b14-10-;11-8+.
What are the key properties of [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?
[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 has a molecular weight of 544.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87900300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).