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

C19H18ClF2N3O2S — CID 43961014

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(F)cc3F)nc12
InChIInChI=1S/C19H18ClF2N3O2S/c1-24(2)8-9-25(18(26)12-5-4-11(21)10-14(12)22)19-23-16-15(27-3)7-6-13(20)17(16)28-19/h4-7,10H,8-9H2,1-3H3
InChIKeyVXCRFGMQRICGTR-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.44
Rot. Bonds6

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide (PubChem CID 43961014) has the molecular formula C19H18ClF2N3O2S and a molecular weight of 425.89 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide
PubChem CID43961014
Molecular FormulaC19H18ClF2N3O2S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(F)cc3F)nc12
InChIInChI=1S/C19H18ClF2N3O2S/c1-24(2)8-9-25(18(26)12-5-4-11(21)10-14(12)22)19-23-16-15(27-3)7-6-13(20)17(16)28-19/h4-7,10H,8-9H2,1-3H3
InChIKeyVXCRFGMQRICGTR-UHFFFAOYSA-N
XLogP4.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
CID 43964654
2,4-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44938572
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-[3-(dimethylamino)propyl]-2-fluorobenzamide
CID 41076672
2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995034
2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43965197
5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 43961174
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344580
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
2,4-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348550
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41075996
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
CID 43964653

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide (CID 43961014) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide is COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(F)cc3F)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide?
The InChIKey is VXCRFGMQRICGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O2S/c1-24(2)8-9-25(18(26)12-5-4-11(21)10-14(12)22)19-23-16-15(27-3)7-6-13(20)17(16)28-19/h4-7,10H,8-9H2,1-3H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide has a molecular weight of 425.89 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2,4-difluorobenzamide is sourced from PubChem (CID 43961014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).