benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate

C26H23Cl2N3O4S — CID 15388870

IUPACbenzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)OCc4ccccc4)c3Cl)cccc2s1
InChIInChI=1S/C26H23Cl2N3O4S/c1-16-30-25-21(9-6-10-22(25)36-16)34-15-18-19(27)11-12-20(24(18)28)31(2)23(32)13-29-26(33)35-14-17-7-4-3-5-8-17/h3-12H,13-15H2,1-2H3,(H,29,33)
InChIKeyBVOSSPZCIPMSJY-UHFFFAOYSA-N
MW544.46 g/mol
LogP6.38
Rot. Bonds8

About benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate

benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate (PubChem CID 15388870) has the molecular formula C26H23Cl2N3O4S and a molecular weight of 544.46 g/mol. Its IUPAC name is benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate
PubChem CID15388870
Molecular FormulaC26H23Cl2N3O4S
Molecular Weight544.46 g/mol
Exact Mass543.08
IUPAC Namebenzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)OCc4ccccc4)c3Cl)cccc2s1
InChIInChI=1S/C26H23Cl2N3O4S/c1-16-30-25-21(9-6-10-22(25)36-16)34-15-18-19(27)11-12-20(24(18)28)31(2)23(32)13-29-26(33)35-14-17-7-4-3-5-8-17/h3-12H,13-15H2,1-2H3,(H,29,33)
InChIKeyBVOSSPZCIPMSJY-UHFFFAOYSA-N
XLogP6.38
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate (CID 15388870) is benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate is Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)OCc4ccccc4)c3Cl)cccc2s1.
What is the InChIKey of benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is BVOSSPZCIPMSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4S/c1-16-30-25-21(9-6-10-22(25)36-16)34-15-18-19(27)11-12-20(24(18)28)31(2)23(32)13-29-26(33)35-14-17-7-4-3-5-8-17/h3-12H,13-15H2,1-2H3,(H,29,33).
What are the key properties of benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate?
benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 544.46 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 15388870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).