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

C33H27Cl2N3O4S — CID 18941153

IUPAC(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(-c5ccccc5)nc34)c2Cl)c1
InChIInChI=1S/C33H27Cl2N3O4S/c1-38(30(40)19-36-29(39)17-14-21-8-6-11-23(18-21)41-2)26-16-15-25(34)24(31(26)35)20-42-27-12-7-13-28-32(27)37-33(43-28)22-9-4-3-5-10-22/h3-18H,19-20H2,1-2H3,(H,36,39)/b17-14+
InChIKeyDWWUNIMTAQUUTM-SAPNQHFASA-N
MW632.57 g/mol
LogP7.65
Rot. Bonds10

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

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 18941153) has the molecular formula C33H27Cl2N3O4S and a molecular weight of 632.57 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-(3-methoxyphenyl)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-(3-methoxyphenyl)prop-2-enamide
PubChem CID18941153
Molecular FormulaC33H27Cl2N3O4S
Molecular Weight632.57 g/mol
Exact Mass631.11
IUPAC Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(-c5ccccc5)nc34)c2Cl)c1
InChIInChI=1S/C33H27Cl2N3O4S/c1-38(30(40)19-36-29(39)17-14-21-8-6-11-23(18-21)41-2)26-16-15-25(34)24(31(26)35)20-42-27-12-7-13-28-32(27)37-33(43-28)22-9-4-3-5-10-22/h3-18H,19-20H2,1-2H3,(H,36,39)/b17-14+
InChIKeyDWWUNIMTAQUUTM-SAPNQHFASA-N
XLogP7.65
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.57
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 15388870
CID 15388870
CID 9851817
CID 9851817
CID 15388873
CID 15388873
CID 18941145
CID 18941145
CID 18941160
CID 18941160
CID 44214279
CID 44214279
CID 44340818
CID 44340818
CID 18941161
CID 18941161
CID 19603404
CID 19603404
CID 57134416
CID 57134416
CID 57272370
CID 57272370
CID 57294249
CID 57294249

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-(3-methoxyphenyl)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-(3-methoxyphenyl)prop-2-enamide (CID 18941153) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(-c5ccccc5)nc34)c2Cl)c1.
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-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is DWWUNIMTAQUUTM-SAPNQHFASA-N. The full InChI is InChI=1S/C33H27Cl2N3O4S/c1-38(30(40)19-36-29(39)17-14-21-8-6-11-23(18-21)41-2)26-16-15-25(34)24(31(26)35)20-42-27-12-7-13-28-32(27)37-33(43-28)22-9-4-3-5-10-22/h3-18H,19-20H2,1-2H3,(H,36,39)/b17-14+.
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-(3-methoxyphenyl)prop-2-enamide?
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 632.57 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18941153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).