2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide

C16H17ClN4O4S — CID 4668277

IUPAC2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
SMILESCc1cnc(NC(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)s1
InChIInChI=1S/C16H17ClN4O4S/c1-9(2)20(8-14(22)19-16-18-7-10(3)26-16)15(23)12-5-4-11(21(24)25)6-13(12)17/h4-7,9H,8H2,1-3H3,(H,18,19,22)
InChIKeyJJIYTSNQQCLYSO-UHFFFAOYSA-N
MW396.86 g/mol
LogP3.50
Rot. Bonds6

About 2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide

2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide (PubChem CID 4668277) has the molecular formula C16H17ClN4O4S and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
PubChem CID4668277
Molecular FormulaC16H17ClN4O4S
Molecular Weight396.86 g/mol
Exact Mass396.07
IUPAC Name2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
SMILESCc1cnc(NC(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)s1
InChIInChI=1S/C16H17ClN4O4S/c1-9(2)20(8-14(22)19-16-18-7-10(3)26-16)15(23)12-5-4-11(21(24)25)6-13(12)17/h4-7,9H,8H2,1-3H3,(H,18,19,22)
InChIKeyJJIYTSNQQCLYSO-UHFFFAOYSA-N
XLogP3.50
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 3567850
2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 42771440
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462
2-chloro-5-(diethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2547825
N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 112767234
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
4-bromo-N-butan-2-yl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4186691
2-(2,4-dichlorophenyl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 4852969
2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55384705
2,4-dichloro-N-[2-[[4-[2-(2-methylpropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1029848
2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7231958
2-[ethylsulfonyl(2-methylpropyl)amino]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 42770884

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide (CID 4668277) is 2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide is Cc1cnc(NC(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)s1.
What is the InChIKey of 2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
The InChIKey is JJIYTSNQQCLYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4S/c1-9(2)20(8-14(22)19-16-18-7-10(3)26-16)15(23)12-5-4-11(21(24)25)6-13(12)17/h4-7,9H,8H2,1-3H3,(H,18,19,22).
What are the key properties of 2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 396.86 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 4668277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).