N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide

C20H19ClN4O5S — CID 16963342

IUPACN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(OC)c(Cl)c2)cs1
InChIInChI=1S/C20H19ClN4O5S/c1-29-8-7-22-16-5-4-13(25(27)28)10-14(16)19(26)24-20-23-17(11-31-20)12-3-6-18(30-2)15(21)9-12/h3-6,9-11,22H,7-8H2,1-2H3,(H,23,24,26)
InChIKeyXOOUHQKTDYULHE-UHFFFAOYSA-N
MW462.92 g/mol
LogP4.69
Rot. Bonds9

About N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide (PubChem CID 16963342) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
PubChem CID16963342
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(OC)c(Cl)c2)cs1
InChIInChI=1S/C20H19ClN4O5S/c1-29-8-7-22-16-5-4-13(25(27)28)10-14(16)19(26)24-20-23-17(11-31-20)12-3-6-18(30-2)15(21)9-12/h3-6,9-11,22H,7-8H2,1-2H3,(H,23,24,26)
InChIKeyXOOUHQKTDYULHE-UHFFFAOYSA-N
XLogP4.69
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 16963194
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide
CID 60619782
2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 16963101
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963156
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963254
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963337
2-methoxy-5-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 9047093
4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 16797086
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
2-methoxy-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 112795463
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963292
2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 55722787

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
The IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide (CID 16963342) is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
The canonical SMILES for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide is COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(OC)c(Cl)c2)cs1.
What is the InChIKey of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
The InChIKey is XOOUHQKTDYULHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c1-29-8-7-22-16-5-4-13(25(27)28)10-14(16)19(26)24-20-23-17(11-31-20)12-3-6-18(30-2)15(21)9-12/h3-6,9-11,22H,7-8H2,1-2H3,(H,23,24,26).
What are the key properties of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide has a molecular weight of 462.92 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide is sourced from PubChem (CID 16963342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).