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

C33H27Cl2N3O3S — CID 18941161

IUPAC(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(-c5ccccc5)nc34)c2Cl)cc1
InChIInChI=1S/C33H27Cl2N3O3S/c1-21-11-13-22(14-12-21)15-18-29(39)36-19-30(40)38(2)26-17-16-25(34)24(31(26)35)20-41-27-9-6-10-28-32(27)37-33(42-28)23-7-4-3-5-8-23/h3-18H,19-20H2,1-2H3,(H,36,39)/b18-15+
InChIKeyYSDDLTLTAQNBNP-OBGWFSINSA-N
MW616.57 g/mol
LogP7.95
Rot. Bonds9

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

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 18941161) has the molecular formula C33H27Cl2N3O3S and a molecular weight of 616.57 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID18941161
Molecular FormulaC33H27Cl2N3O3S
Molecular Weight616.57 g/mol
Exact Mass615.12
IUPAC Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(-c5ccccc5)nc34)c2Cl)cc1
InChIInChI=1S/C33H27Cl2N3O3S/c1-21-11-13-22(14-12-21)15-18-29(39)36-19-30(40)38(2)26-17-16-25(34)24(31(26)35)20-41-27-9-6-10-28-32(27)37-33(42-28)23-7-4-3-5-8-23/h3-18H,19-20H2,1-2H3,(H,36,39)/b18-15+
InChIKeyYSDDLTLTAQNBNP-OBGWFSINSA-N
XLogP7.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide (CID 18941161) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(-c5ccccc5)nc34)c2Cl)cc1.
What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is YSDDLTLTAQNBNP-OBGWFSINSA-N. The full InChI is InChI=1S/C33H27Cl2N3O3S/c1-21-11-13-22(14-12-21)15-18-29(39)36-19-30(40)38(2)26-17-16-25(34)24(31(26)35)20-41-27-9-6-10-28-32(27)37-33(42-28)23-7-4-3-5-8-23/h3-18H,19-20H2,1-2H3,(H,36,39)/b18-15+.
What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 616.57 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 18941161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).