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

C19H15BrN2O2S — CID 4107571

IUPAC3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3cccc(Br)c3)sc1CC2
InChIInChI=1S/C19H15BrN2O2S/c1-24-14-7-5-11-6-8-16-17(15(11)10-14)21-19(25-16)22-18(23)12-3-2-4-13(20)9-12/h2-5,7,9-10H,6,8H2,1H3,(H,21,22,23)
InChIKeyFCMWAVUFQTUHEB-UHFFFAOYSA-N
MW415.31 g/mol
LogP4.93
Rot. Bonds3

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

3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide (PubChem CID 4107571) has the molecular formula C19H15BrN2O2S and a molecular weight of 415.31 g/mol. Its IUPAC name is 3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
PubChem CID4107571
Molecular FormulaC19H15BrN2O2S
Molecular Weight415.31 g/mol
Exact Mass414.00
IUPAC Name3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3cccc(Br)c3)sc1CC2
InChIInChI=1S/C19H15BrN2O2S/c1-24-14-7-5-11-6-8-16-17(15(11)10-14)21-19(25-16)22-18(23)12-3-2-4-13(20)9-12/h2-5,7,9-10H,6,8H2,1H3,(H,21,22,23)
InChIKeyFCMWAVUFQTUHEB-UHFFFAOYSA-N
XLogP4.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide
CID 3553484
4-Chloro-N-{8-methoxy-4H,5H-naphtho[1,2-D][1,3]thiazol-2-YL}benzamide
CID 4107570
N-{8-Methoxy-4H,5H-naphtho[1,2-D][1,3]thiazol-2-YL}-4-methylbenzamide
CID 4107575
2-fluoro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 4107580
5-Chloro-2-methoxy-N-{8-methoxy-4H,5H-naphtho[1,2-D][1,3]thiazol-2-YL}benzamide
CID 4107581
3-Bromo-4-methoxy-N-{8-methoxy-4H,5H-naphtho[1,2-D][1,3]thiazol-2-YL}benzamide
CID 16012595
N-(4,5-dihydronaphtho[1,2-d]thiazol-2-yl)-2,6-dimethoxybenzamide
CID 1160713
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 701749
N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide
CID 750885
N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 848057
N-(8-methoxy(4,5-dihydrobenzo[e]benzothiazol-2-yl))(3,4,5-trimethoxyphenyl)car boxamide
CID 1078705
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide
CID 2727903

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The IUPAC name of 3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide (CID 4107571) is 3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide is COc1ccc2c(c1)-c1nc(NC(=O)c3cccc(Br)c3)sc1CC2.
What is the InChIKey of 3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The InChIKey is FCMWAVUFQTUHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2S/c1-24-14-7-5-11-6-8-16-17(15(11)10-14)21-19(25-16)22-18(23)12-3-2-4-13(20)9-12/h2-5,7,9-10H,6,8H2,1H3,(H,21,22,23).
What are the key properties of 3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide has a molecular weight of 415.31 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4107571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).