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

C20H17ClN2O3S — CID 4107581

IUPAC5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3cc(Cl)ccc3OC)sc1CC2
InChIInChI=1S/C20H17ClN2O3S/c1-25-13-6-3-11-4-8-17-18(14(11)10-13)22-20(27-17)23-19(24)15-9-12(21)5-7-16(15)26-2/h3,5-7,9-10H,4,8H2,1-2H3,(H,22,23,24)
InChIKeyLISGBPNEFPKBRT-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.83
Rot. Bonds4

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

5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide (PubChem CID 4107581) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
PubChem CID4107581
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3cc(Cl)ccc3OC)sc1CC2
InChIInChI=1S/C20H17ClN2O3S/c1-25-13-6-3-11-4-8-17-18(14(11)10-13)22-20(27-17)23-19(24)15-9-12(21)5-7-16(15)26-2/h3,5-7,9-10H,4,8H2,1-2H3,(H,22,23,24)
InChIKeyLISGBPNEFPKBRT-UHFFFAOYSA-N
XLogP4.83
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide (CID 4107581) is 5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide is COc1ccc2c(c1)-c1nc(NC(=O)c3cc(Cl)ccc3OC)sc1CC2.
What is the InChIKey of 5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The InChIKey is LISGBPNEFPKBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-25-13-6-3-11-4-8-17-18(14(11)10-13)22-20(27-17)23-19(24)15-9-12(21)5-7-16(15)26-2/h3,5-7,9-10H,4,8H2,1-2H3,(H,22,23,24).
What are the key properties of 5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide has a molecular weight of 400.89 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4107581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).