4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

C11H10ClN3O3S — CID 106379750

IUPAC4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCc2cc([N+](=O)[O-])ccc2Cl)cs1
InChIInChI=1S/C11H10ClN3O3S/c12-10-2-1-9(15(17)18)3-7(10)4-13-5-8-6-19-11(16)14-8/h1-3,6,13H,4-5H2,(H,14,16)
InChIKeyYXCZYCMQRQXSMM-UHFFFAOYSA-N
MW299.74 g/mol
LogP2.29
Rot. Bonds5

About 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379750) has the molecular formula C11H10ClN3O3S and a molecular weight of 299.74 g/mol. Its IUPAC name is 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379750
Molecular FormulaC11H10ClN3O3S
Molecular Weight299.74 g/mol
Exact Mass299.01
IUPAC Name4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCc2cc([N+](=O)[O-])ccc2Cl)cs1
InChIInChI=1S/C11H10ClN3O3S/c12-10-2-1-9(15(17)18)3-7(10)4-13-5-8-6-19-11(16)14-8/h1-3,6,13H,4-5H2,(H,14,16)
InChIKeyYXCZYCMQRQXSMM-UHFFFAOYSA-N
XLogP2.29
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
CID 60918995
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62316932
4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380091
N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
CID 115625936
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961727
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106379750) is 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCc2cc([N+](=O)[O-])ccc2Cl)cs1.
What is the InChIKey of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is YXCZYCMQRQXSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S/c12-10-2-1-9(15(17)18)3-7(10)4-13-5-8-6-19-11(16)14-8/h1-3,6,13H,4-5H2,(H,14,16).
What are the key properties of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 299.74 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).