(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate

C20H17ClN4O5S — CID 35345181

IUPAC(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
SMILESCC(=O)Nc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2Cl)cs1
InChIInChI=1S/C20H17ClN4O5S/c1-12(26)23-20-24-14(11-31-20)10-30-19(27)16-8-15(25(28)29)6-7-18(16)22-9-13-4-2-3-5-17(13)21/h2-8,11,22H,9-10H2,1H3,(H,23,24,26)
InChIKeyQNJMOXOCCDATCJ-UHFFFAOYSA-N
MW460.90 g/mol
LogP4.63
Rot. Bonds8

About (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate

(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate (PubChem CID 35345181) has the molecular formula C20H17ClN4O5S and a molecular weight of 460.90 g/mol. Its IUPAC name is (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate.

Molecular Properties

Compound Name(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
PubChem CID35345181
Molecular FormulaC20H17ClN4O5S
Molecular Weight460.90 g/mol
Exact Mass460.06
IUPAC Name(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
SMILESCC(=O)Nc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2Cl)cs1
InChIInChI=1S/C20H17ClN4O5S/c1-12(26)23-20-24-14(11-31-20)10-30-19(27)16-8-15(25(28)29)6-7-18(16)22-9-13-4-2-3-5-17(13)21/h2-8,11,22H,9-10H2,1H3,(H,23,24,26)
InChIKeyQNJMOXOCCDATCJ-UHFFFAOYSA-N
XLogP4.63
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 7890357
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 135730058
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 18225988
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18166317
ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 5167153
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 8647607
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 46535229
N-[4-[[(2-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]acetamide
CID 34115692
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate (CID 35345181) is (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate.
What is the SMILES notation for (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The canonical SMILES for (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate is CC(=O)Nc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2Cl)cs1.
What is the InChIKey of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The InChIKey is QNJMOXOCCDATCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5S/c1-12(26)23-20-24-14(11-31-20)10-30-19(27)16-8-15(25(28)29)6-7-18(16)22-9-13-4-2-3-5-17(13)21/h2-8,11,22H,9-10H2,1H3,(H,23,24,26).
What are the key properties of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate has a molecular weight of 460.90 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate is sourced from PubChem (CID 35345181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).