2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide

C19H14ClN3O4S — CID 126065626

IUPAC2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)sc1CC2
InChIInChI=1S/C19H14ClN3O4S/c1-27-12-5-2-10-3-7-16-17(14(10)9-12)21-19(28-16)22-18(24)13-6-4-11(23(25)26)8-15(13)20/h2,4-6,8-9H,3,7H2,1H3,(H,21,22,24)
InChIKeyVOYBUFIKYOXPRQ-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.73
Rot. Bonds4

About 2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide

2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide (PubChem CID 126065626) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide
PubChem CID126065626
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)sc1CC2
InChIInChI=1S/C19H14ClN3O4S/c1-27-12-5-2-10-3-7-16-17(14(10)9-12)21-19(28-16)22-18(24)13-6-4-11(23(25)26)8-15(13)20/h2,4-6,8-9H,3,7H2,1H3,(H,21,22,24)
InChIKeyVOYBUFIKYOXPRQ-UHFFFAOYSA-N
XLogP4.73
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.73
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-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-4-nitrobenzamide
CID 126059532
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-nitrobenzamide
CID 126058605
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408
4-chloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 4103019
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
2-fluoro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 1209992
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081
2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide
CID 10452467
2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 1314620
2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide
CID 9246363
2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 8780968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide (CID 126065626) is 2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide is COc1ccc2c(c1)-c1nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)sc1CC2.
What is the InChIKey of 2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide?
The InChIKey is VOYBUFIKYOXPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c1-27-12-5-2-10-3-7-16-17(14(10)9-12)21-19(28-16)22-18(24)13-6-4-11(23(25)26)8-15(13)20/h2,4-6,8-9H,3,7H2,1H3,(H,21,22,24).
What are the key properties of 2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide?
2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide has a molecular weight of 415.86 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 126065626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).