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

C16H21N3O4S — CID 91140088

IUPACtert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid
SMILESCc1nc2c(s1)C(=O)C/C(=N\CCCN(C(=O)O)C(C)(C)C)C2=O
InChIInChI=1S/C16H21N3O4S/c1-9-18-12-13(21)10(8-11(20)14(12)24-9)17-6-5-7-19(15(22)23)16(2,3)4/h5-8H2,1-4H3,(H,22,23)/b17-10+
InChIKeyOBQMWHFKVUUELA-LICLKQGHSA-N
MW351.43 g/mol
LogP2.83
Rot. Bonds4

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

tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid (PubChem CID 91140088) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid
PubChem CID91140088
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nametert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid
SMILESCc1nc2c(s1)C(=O)C/C(=N\CCCN(C(=O)O)C(C)(C)C)C2=O
InChIInChI=1S/C16H21N3O4S/c1-9-18-12-13(21)10(8-11(20)14(12)24-9)17-6-5-7-19(15(22)23)16(2,3)4/h5-8H2,1-4H3,(H,22,23)/b17-10+
InChIKeyOBQMWHFKVUUELA-LICLKQGHSA-N
XLogP2.83
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid (CID 91140088) is tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid is Cc1nc2c(s1)C(=O)C/C(=N\CCCN(C(=O)O)C(C)(C)C)C2=O.
What is the InChIKey of tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid?
The InChIKey is OBQMWHFKVUUELA-LICLKQGHSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-9-18-12-13(21)10(8-11(20)14(12)24-9)17-6-5-7-19(15(22)23)16(2,3)4/h5-8H2,1-4H3,(H,22,23)/b17-10+.
What are the key properties of tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid?
tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid has a molecular weight of 351.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-ylidene)amino]propyl]carbamic acid is sourced from PubChem (CID 91140088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).