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

C25H21Cl2N3O4S — CID 15388873

IUPAC(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccco4)c3Cl)cccc2s1
InChIInChI=1S/C25H21Cl2N3O4S/c1-15-29-25-20(6-3-7-21(25)35-15)34-14-17-18(26)9-10-19(24(17)27)30(2)23(32)13-28-22(31)11-8-16-5-4-12-33-16/h3-12H,13-14H2,1-2H3,(H,28,31)/b11-8+
InChIKeyIHHZKBAXTOWAIZ-DHZHZOJOSA-N
MW530.43 g/mol
LogP5.88
Rot. Bonds8

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

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 15388873) has the molecular formula C25H21Cl2N3O4S and a molecular weight of 530.43 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID15388873
Molecular FormulaC25H21Cl2N3O4S
Molecular Weight530.43 g/mol
Exact Mass529.06
IUPAC Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccco4)c3Cl)cccc2s1
InChIInChI=1S/C25H21Cl2N3O4S/c1-15-29-25-20(6-3-7-21(25)35-15)34-14-17-18(26)9-10-19(24(17)27)30(2)23(32)13-28-22(31)11-8-16-5-4-12-33-16/h3-12H,13-14H2,1-2H3,(H,28,31)/b11-8+
InChIKeyIHHZKBAXTOWAIZ-DHZHZOJOSA-N
XLogP5.88
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 55.88
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-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide with MolForge

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Related Compounds

CID 15388870
CID 15388870
CID 9851817
CID 9851817
CID 18941145
CID 18941145
CID 18941160
CID 18941160
CID 44214279
CID 44214279
CID 44340818
CID 44340818
CID 18941161
CID 18941161
CID 57134416
CID 57134416
CID 57272370
CID 57272370
CID 57294249
CID 57294249
CID 18941153
CID 18941153
CID 44214280
CID 44214280

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide (CID 15388873) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide is Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccco4)c3Cl)cccc2s1.
What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is IHHZKBAXTOWAIZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4S/c1-15-29-25-20(6-3-7-21(25)35-15)34-14-17-18(26)9-10-19(24(17)27)30(2)23(32)13-28-22(31)11-8-16-5-4-12-33-16/h3-12H,13-14H2,1-2H3,(H,28,31)/b11-8+.
What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 530.43 g/mol, XLogP of 5.88, 8 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-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 15388873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).