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

C17H10ClN3O5S — CID 2329434

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H10ClN3O5S/c18-12-3-2-10(21(23)24)6-11(12)16(22)20-17-19-13(7-27-17)9-1-4-14-15(5-9)26-8-25-14/h1-7H,8H2,(H,19,20,22)
InChIKeyUPQOVAISHWKVPR-UHFFFAOYSA-N
MW403.80 g/mol
LogP4.35
Rot. Bonds4

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

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide (PubChem CID 2329434) has the molecular formula C17H10ClN3O5S and a molecular weight of 403.80 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide
PubChem CID2329434
Molecular FormulaC17H10ClN3O5S
Molecular Weight403.80 g/mol
Exact Mass403.00
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H10ClN3O5S/c18-12-3-2-10(21(23)24)6-11(12)16(22)20-17-19-13(7-27-17)9-1-4-14-15(5-9)26-8-25-14/h1-7H,8H2,(H,19,20,22)
InChIKeyUPQOVAISHWKVPR-UHFFFAOYSA-N
XLogP4.35
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-5-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 19226631
5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 4853623
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16547036
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
2,4-dichloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 5162603
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 4310552
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,5-dimethoxybenzamide
CID 16848719
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 4200583
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-bromothiophene-2-carboxamide
CID 5080929
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16911259

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide (CID 2329434) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide is O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide?
The InChIKey is UPQOVAISHWKVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O5S/c18-12-3-2-10(21(23)24)6-11(12)16(22)20-17-19-13(7-27-17)9-1-4-14-15(5-9)26-8-25-14/h1-7H,8H2,(H,19,20,22).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide has a molecular weight of 403.80 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 2329434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).