N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C17H16ClN3O3S — CID 2972816

IUPACN-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(N3CCOCC3)c(Cl)c2)c2ccccc21
InChIInChI=1S/C17H16ClN3O3S/c18-14-11-12(5-6-15(14)21-7-9-24-10-8-21)19-17-13-3-1-2-4-16(13)25(22,23)20-17/h1-6,11H,7-10H2,(H,19,20)
InChIKeySSFYSXUBOLEKJB-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.74
Rot. Bonds2

About N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 2972816) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID2972816
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC NameN-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(N3CCOCC3)c(Cl)c2)c2ccccc21
InChIInChI=1S/C17H16ClN3O3S/c18-14-11-12(5-6-15(14)21-7-9-24-10-8-21)19-17-13-3-1-2-4-16(13)25(22,23)20-17/h1-6,11H,7-10H2,(H,19,20)
InChIKeySSFYSXUBOLEKJB-UHFFFAOYSA-N
XLogP2.74
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 2972816) is N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccc(N3CCOCC3)c(Cl)c2)c2ccccc21.
What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is SSFYSXUBOLEKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c18-14-11-12(5-6-15(14)21-7-9-24-10-8-21)19-17-13-3-1-2-4-16(13)25(22,23)20-17/h1-6,11H,7-10H2,(H,19,20).
What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 377.85 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 2972816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).