N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide

C19H15N3O4S — CID 126058605

IUPACN-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide
SMILESCOc1ccc2c(c1)CCc1sc(NC(=O)c3ccccc3[N+](=O)[O-])nc1-2
InChIInChI=1S/C19H15N3O4S/c1-26-12-7-8-13-11(10-12)6-9-16-17(13)20-19(27-16)21-18(23)14-4-2-3-5-15(14)22(24)25/h2-5,7-8,10H,6,9H2,1H3,(H,20,21,23)
InChIKeyIRHZMYMCENMWBY-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.08
Rot. Bonds4

About N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide

N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide (PubChem CID 126058605) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide
PubChem CID126058605
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC NameN-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide
SMILESCOc1ccc2c(c1)CCc1sc(NC(=O)c3ccccc3[N+](=O)[O-])nc1-2
InChIInChI=1S/C19H15N3O4S/c1-26-12-7-8-13-11(10-12)6-9-16-17(13)20-19(27-16)21-18(23)14-4-2-3-5-15(14)22(24)25/h2-5,7-8,10H,6,9H2,1H3,(H,20,21,23)
InChIKeyIRHZMYMCENMWBY-UHFFFAOYSA-N
XLogP4.08
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.08
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-fluoro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 1209992
N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide
CID 4107573
4-chloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 4103019
2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide
CID 126065626
2-hydroxy-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
CID 50939132
2-chloro-N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-4-nitrobenzamide
CID 126059532
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)decanamide
CID 2727896
N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 20590574
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide
CID 7916016
N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 2257051

Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide (CID 126058605) is N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide is COc1ccc2c(c1)CCc1sc(NC(=O)c3ccccc3[N+](=O)[O-])nc1-2.
What is the InChIKey of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide?
The InChIKey is IRHZMYMCENMWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-26-12-7-8-13-11(10-12)6-9-16-17(13)20-19(27-16)21-18(23)14-4-2-3-5-15(14)22(24)25/h2-5,7-8,10H,6,9H2,1H3,(H,20,21,23).
What are the key properties of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide?
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide has a molecular weight of 381.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 126058605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).