N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide

C18H14N4O5S — CID 20590574

IUPACN-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(N)c(C(=O)c3ccccc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C18H14N4O5S/c1-27-11-8-6-10(7-9-11)17(24)21-18-20-16(19)15(28-18)14(23)12-4-2-3-5-13(12)22(25)26/h2-9H,19H2,1H3,(H,20,21,24)
InChIKeyMGVHZGHVIHSAGJ-UHFFFAOYSA-N
MW398.40 g/mol
LogP3.13
Rot. Bonds6

About N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide

N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide (PubChem CID 20590574) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
PubChem CID20590574
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC NameN-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(N)c(C(=O)c3ccccc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C18H14N4O5S/c1-27-11-8-6-10(7-9-11)17(24)21-18-20-16(19)15(28-18)14(23)12-4-2-3-5-13(12)22(25)26/h2-9H,19H2,1H3,(H,20,21,24)
InChIKeyMGVHZGHVIHSAGJ-UHFFFAOYSA-N
XLogP3.13
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.13
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

4-methoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113439
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide
CID 126058605
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
[4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone
CID 174379384
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone
CID 42647858
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-(5-amino-4-methyl-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 82342440
N-(7-nitro-1,3-benzothiazol-2-yl)benzamide
CID 13481964
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363703
N-(5-amino-4-propan-2-yl-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 82342528
N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 902953

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide (CID 20590574) is N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc(N)c(C(=O)c3ccccc3[N+](=O)[O-])s2)cc1.
What is the InChIKey of N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide?
The InChIKey is MGVHZGHVIHSAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c1-27-11-8-6-10(7-9-11)17(24)21-18-20-16(19)15(28-18)14(23)12-4-2-3-5-13(12)22(25)26/h2-9H,19H2,1H3,(H,20,21,24).
What are the key properties of N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide?
N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide has a molecular weight of 398.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 20590574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).