methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate

C17H23N3O4S — CID 90960695

IUPACmethyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate
SMILESCOC(=O)N(CCC/N=C1\CC(=O)c2sc(C)nc2C1=O)C(C)(C)C
InChIInChI=1S/C17H23N3O4S/c1-10-19-13-14(22)11(9-12(21)15(13)25-10)18-7-6-8-20(16(23)24-5)17(2,3)4/h6-9H2,1-5H3/b18-11+
InChIKeyMYHXMNKELAGJBF-WOJGMQOQSA-N
MW365.46 g/mol
LogP2.92
Rot. Bonds4

About methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate

methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate (PubChem CID 90960695) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate
PubChem CID90960695
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Namemethyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate
SMILESCOC(=O)N(CCC/N=C1\CC(=O)c2sc(C)nc2C1=O)C(C)(C)C
InChIInChI=1S/C17H23N3O4S/c1-10-19-13-14(22)11(9-12(21)15(13)25-10)18-7-6-8-20(16(23)24-5)17(2,3)4/h6-9H2,1-5H3/b18-11+
InChIKeyMYHXMNKELAGJBF-WOJGMQOQSA-N
XLogP2.92
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate?
The IUPAC name of methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate (CID 90960695) is methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate?
The canonical SMILES for methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate is COC(=O)N(CCC/N=C1\CC(=O)c2sc(C)nc2C1=O)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate?
The InChIKey is MYHXMNKELAGJBF-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-10-19-13-14(22)11(9-12(21)15(13)25-10)18-7-6-8-20(16(23)24-5)17(2,3)4/h6-9H2,1-5H3/b18-11+.
What are the key properties of methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate?
methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate has a molecular weight of 365.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamate is sourced from PubChem (CID 90960695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).