2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide

C29H25Cl2N5O3S — CID 19603404

IUPAC2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CNc4nc5ccccc5s4)c3Cl)c2n1
InChIInChI=1S/C29H25Cl2N5O3S/c1-17-10-11-18-6-5-8-23(28(18)34-17)39-16-19-20(30)12-13-22(27(19)31)36(2)26(38)15-32-25(37)14-33-29-35-21-7-3-4-9-24(21)40-29/h3-13H,14-16H2,1-2H3,(H,32,37)(H,33,35)
InChIKeyYUCMDTUZBYQQMY-UHFFFAOYSA-N
MW594.52 g/mol
LogP6.23
Rot. Bonds9

About 2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide

2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide (PubChem CID 19603404) has the molecular formula C29H25Cl2N5O3S and a molecular weight of 594.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide
PubChem CID19603404
Molecular FormulaC29H25Cl2N5O3S
Molecular Weight594.52 g/mol
Exact Mass593.11
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CNc4nc5ccccc5s4)c3Cl)c2n1
InChIInChI=1S/C29H25Cl2N5O3S/c1-17-10-11-18-6-5-8-23(28(18)34-17)39-16-19-20(30)12-13-22(27(19)31)36(2)26(38)15-32-25(37)14-33-29-35-21-7-3-4-9-24(21)40-29/h3-13H,14-16H2,1-2H3,(H,32,37)(H,33,35)
InChIKeyYUCMDTUZBYQQMY-UHFFFAOYSA-N
XLogP6.23
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.52
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide (CID 19603404) is 2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CNc4nc5ccccc5s4)c3Cl)c2n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide?
The InChIKey is YUCMDTUZBYQQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5O3S/c1-17-10-11-18-6-5-8-23(28(18)34-17)39-16-19-20(30)12-13-22(27(19)31)36(2)26(38)15-32-25(37)14-33-29-35-21-7-3-4-9-24(21)40-29/h3-13H,14-16H2,1-2H3,(H,32,37)(H,33,35).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide?
2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide has a molecular weight of 594.52 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]acetamide is sourced from PubChem (CID 19603404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).