N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide

C21H16Cl2N2O3S2 — CID 41115410

IUPACN-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3cc(Cl)sc3Cl)nc12
InChIInChI=1S/C21H16Cl2N2O3S2/c1-27-14-8-9-15(28-2)18-17(14)24-21(30-18)25(11-12-6-4-3-5-7-12)20(26)13-10-16(22)29-19(13)23/h3-10H,11H2,1-2H3
InChIKeyYOLVBIUVZGCJND-UHFFFAOYSA-N
MW479.41 g/mol
LogP6.53
Rot. Bonds6

About N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide

N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (PubChem CID 41115410) has the molecular formula C21H16Cl2N2O3S2 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
PubChem CID41115410
Molecular FormulaC21H16Cl2N2O3S2
Molecular Weight479.41 g/mol
Exact Mass478.00
IUPAC NameN-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3cc(Cl)sc3Cl)nc12
InChIInChI=1S/C21H16Cl2N2O3S2/c1-27-14-8-9-15(28-2)18-17(14)24-21(30-18)25(11-12-6-4-3-5-7-12)20(26)13-10-16(22)29-19(13)23/h3-10H,11H2,1-2H3
InChIKeyYOLVBIUVZGCJND-UHFFFAOYSA-N
XLogP6.53
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-3-carboxamide
CID 30710745
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 41115421
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 8670883
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide
CID 18581973
2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996119
2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43967841
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 16802787
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 41115490
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41115335
(E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 41115408
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508365
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 41115361

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide?
The IUPAC name of N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (CID 41115410) is N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide?
The canonical SMILES for N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3cc(Cl)sc3Cl)nc12.
What is the InChIKey of N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide?
The InChIKey is YOLVBIUVZGCJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S2/c1-27-14-8-9-15(28-2)18-17(14)24-21(30-18)25(11-12-6-4-3-5-7-12)20(26)13-10-16(22)29-19(13)23/h3-10H,11H2,1-2H3.
What are the key properties of N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide?
N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 41115410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).