N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide

C17H17ClN4O5S — CID 18580647

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C17H17ClN4O5S/c1-20(2)8-9-21(16(23)12-6-7-13(27-12)22(24)25)17-19-14-11(26-3)5-4-10(18)15(14)28-17/h4-7H,8-9H2,1-3H3
InChIKeyNRRBHQZESYPGPI-UHFFFAOYSA-N
MW424.87 g/mol
LogP3.67
Rot. Bonds7

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide (PubChem CID 18580647) has the molecular formula C17H17ClN4O5S and a molecular weight of 424.87 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
PubChem CID18580647
Molecular FormulaC17H17ClN4O5S
Molecular Weight424.87 g/mol
Exact Mass424.06
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C17H17ClN4O5S/c1-20(2)8-9-21(16(23)12-6-7-13(27-12)22(24)25)17-19-14-11(26-3)5-4-10(18)15(14)28-17/h4-7H,8-9H2,1-3H3
InChIKeyNRRBHQZESYPGPI-UHFFFAOYSA-N
XLogP3.67
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 41344663
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
CID 30712721
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 41076070
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41075996
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959400
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 41076545
2,4-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44938572
4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41076018
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 41076648
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 41056445

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide (CID 18580647) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide is COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])o3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is NRRBHQZESYPGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O5S/c1-20(2)8-9-21(16(23)12-6-7-13(27-12)22(24)25)17-19-14-11(26-3)5-4-10(18)15(14)28-17/h4-7H,8-9H2,1-3H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 424.87 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 18580647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).