methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C25H23N3O5S2 — CID 41004589

IUPACmethyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H23N3O5S2/c1-16-13-21-22(14-17(16)2)34-25(28(21)15-23(29)33-3)26-24(30)18-9-11-19(12-10-18)27-35(31,32)20-7-5-4-6-8-20/h4-14,27H,15H2,1-3H3/b26-25-
InChIKeyMZAIRMJJLMQIKU-QPLCGJKRSA-N
MW509.61 g/mol
LogP4.03
Rot. Bonds6

About methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41004589) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41004589
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC Namemethyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H23N3O5S2/c1-16-13-21-22(14-17(16)2)34-25(28(21)15-23(29)33-3)26-24(30)18-9-11-19(12-10-18)27-35(31,32)20-7-5-4-6-8-20/h4-14,27H,15H2,1-3H3/b26-25-
InChIKeyMZAIRMJJLMQIKU-QPLCGJKRSA-N
XLogP4.03
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 121043821
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 121043705
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 121043762
methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 121044637
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102297
methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121044555
4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043843
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121045007
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 121045005
methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43979993
methyl 2-[6-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 121044632
ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 121045093

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41004589) is methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MZAIRMJJLMQIKU-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-16-13-21-22(14-17(16)2)34-25(28(21)15-23(29)33-3)26-24(30)18-9-11-19(12-10-18)27-35(31,32)20-7-5-4-6-8-20/h4-14,27H,15H2,1-3H3/b26-25-.
What are the key properties of methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 509.61 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41004589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).