N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C26H21N5O5S — CID 3423911

IUPACN-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H21N5O5S/c1-35-16-9-7-15(8-10-16)31-25(34)19-6-4-3-5-18(19)23(30-31)24(33)27-14-22(32)29-26-28-20-12-11-17(36-2)13-21(20)37-26/h3-13H,14H2,1-2H3,(H,27,33)(H,28,29,32)
InChIKeyWLWIHRXVYJONEJ-UHFFFAOYSA-N
MW515.55 g/mol
LogP3.38
Rot. Bonds7

About N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3423911) has the molecular formula C26H21N5O5S and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3423911
Molecular FormulaC26H21N5O5S
Molecular Weight515.55 g/mol
Exact Mass515.13
IUPAC NameN-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H21N5O5S/c1-35-16-9-7-15(8-10-16)31-25(34)19-6-4-3-5-18(19)23(30-31)24(33)27-14-22(32)29-26-28-20-12-11-17(36-2)13-21(20)37-26/h3-13H,14H2,1-2H3,(H,27,33)(H,28,29,32)
InChIKeyWLWIHRXVYJONEJ-UHFFFAOYSA-N
XLogP3.38
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 3423911) is N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is WLWIHRXVYJONEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5S/c1-35-16-9-7-15(8-10-16)31-25(34)19-6-4-3-5-18(19)23(30-31)24(33)27-14-22(32)29-26-28-20-12-11-17(36-2)13-21(20)37-26/h3-13H,14H2,1-2H3,(H,27,33)(H,28,29,32).
What are the key properties of N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3423911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).