N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide

C27H22N2O4S — CID 30710585

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)c3ccc(-c4ccccc4)cc3)nc12
InChIInChI=1S/C27H22N2O4S/c1-31-22-14-15-23(32-2)25-24(22)28-27(34-25)29(17-21-9-6-16-33-21)26(30)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-16H,17H2,1-2H3
InChIKeyRDRPPMSLFLPTGD-UHFFFAOYSA-N
MW470.55 g/mol
LogP6.42
Rot. Bonds7

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide (PubChem CID 30710585) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide
PubChem CID30710585
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)c3ccc(-c4ccccc4)cc3)nc12
InChIInChI=1S/C27H22N2O4S/c1-31-22-14-15-23(32-2)25-24(22)28-27(34-25)29(17-21-9-6-16-33-21)26(30)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-16H,17H2,1-2H3
InChIKeyRDRPPMSLFLPTGD-UHFFFAOYSA-N
XLogP6.42
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4,5-trimethoxybenzamide
CID 30710635
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993579
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30712659
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 44949381
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide
CID 30710834
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 44949412
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 30710783
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)butanamide
CID 30710825
2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-3-carboxamide
CID 30710745
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-naphthalen-1-ylacetamide
CID 30710822
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide
CID 30709052
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 8670883

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide (CID 30710585) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide is COc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide?
The InChIKey is RDRPPMSLFLPTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-31-22-14-15-23(32-2)25-24(22)28-27(34-25)29(17-21-9-6-16-33-21)26(30)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-16H,17H2,1-2H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide has a molecular weight of 470.55 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide is sourced from PubChem (CID 30710585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).