N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C28H22Cl2F3N3O3S — CID 57272370

IUPACN-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(F)(F)F)cc4)c3Cl)cccc2s1
InChIInChI=1S/C28H22Cl2F3N3O3S/c1-16-35-27-22(4-3-5-23(27)40-16)39-15-19-20(29)11-12-21(26(19)30)36(2)25(38)14-34-24(37)13-8-17-6-9-18(10-7-17)28(31,32)33/h3-13H,14-15H2,1-2H3,(H,34,37)
InChIKeyACAUQEGNMPUJPW-UHFFFAOYSA-N
MW608.47 g/mol
LogP7.30
Rot. Bonds8

About N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 57272370) has the molecular formula C28H22Cl2F3N3O3S and a molecular weight of 608.47 g/mol. Its IUPAC name is N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID57272370
Molecular FormulaC28H22Cl2F3N3O3S
Molecular Weight608.47 g/mol
Exact Mass607.07
IUPAC NameN-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(F)(F)F)cc4)c3Cl)cccc2s1
InChIInChI=1S/C28H22Cl2F3N3O3S/c1-16-35-27-22(4-3-5-23(27)40-16)39-15-19-20(29)11-12-21(26(19)30)36(2)25(38)14-34-24(37)13-8-17-6-9-18(10-7-17)28(31,32)33/h3-13H,14-15H2,1-2H3,(H,34,37)
InChIKeyACAUQEGNMPUJPW-UHFFFAOYSA-N
XLogP7.30
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.47
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 57272370) is N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(F)(F)F)cc4)c3Cl)cccc2s1.
What is the InChIKey of N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ACAUQEGNMPUJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F3N3O3S/c1-16-35-27-22(4-3-5-23(27)40-16)39-15-19-20(29)11-12-21(26(19)30)36(2)25(38)14-34-24(37)13-8-17-6-9-18(10-7-17)28(31,32)33/h3-13H,14-15H2,1-2H3,(H,34,37).
What are the key properties of N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 608.47 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 57272370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).