2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide

C11H9ClIN3OS — CID 114259758

IUPAC2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2cc(I)ccc2Cl)cs1
InChIInChI=1S/C11H9ClIN3OS/c12-7-2-1-6(13)3-8(7)16-11(17)9-5-18-10(4-14)15-9/h1-3,5H,4,14H2,(H,16,17)
InChIKeyVLYRYFUYGHXJRH-UHFFFAOYSA-N
MW393.64 g/mol
LogP3.11
Rot. Bonds3

About 2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 114259758) has the molecular formula C11H9ClIN3OS and a molecular weight of 393.64 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide
PubChem CID114259758
Molecular FormulaC11H9ClIN3OS
Molecular Weight393.64 g/mol
Exact Mass392.92
IUPAC Name2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2cc(I)ccc2Cl)cs1
InChIInChI=1S/C11H9ClIN3OS/c12-7-2-1-6(13)3-8(7)16-11(17)9-5-18-10(4-14)15-9/h1-3,5H,4,14H2,(H,16,17)
InChIKeyVLYRYFUYGHXJRH-UHFFFAOYSA-N
XLogP3.11
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.64
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 66375672
2-(aminomethyl)-N-(2-chloro-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66377243
2-(aminomethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66378569
2-(aminomethyl)-N-(4-bromo-2,6-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 66377996
2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide
CID 113266598
2-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide
CID 66377445
2-(aminomethyl)-N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1,3-thiazole-4-carboxamide
CID 119763063
2-(aminomethyl)-N-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 66376335
N-(5-acetamido-2-methylphenyl)-2-(aminomethyl)-1,3-thiazole-4-carboxamide
CID 66376845
2-(aminomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 66377096
2-(aminomethyl)-N-(2-cyanophenyl)-1,3-thiazole-4-carboxamide
CID 66375860
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2,5-dichlorophenyl)acetamide
CID 110450896

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide (CID 114259758) is 2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)Nc2cc(I)ccc2Cl)cs1.
What is the InChIKey of 2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VLYRYFUYGHXJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3OS/c12-7-2-1-6(13)3-8(7)16-11(17)9-5-18-10(4-14)15-9/h1-3,5H,4,14H2,(H,16,17).
What are the key properties of 2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 393.64 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 114259758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).