2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

C17H24N3O2PS3 — CID 23968840

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESS=P(CCSc1nc2ccccc2s1)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C17H24N3O2PS3/c24-23(19-5-9-21-10-6-19,20-7-11-22-12-8-20)13-14-25-17-18-15-3-1-2-4-16(15)26-17/h1-4H,5-14H2
InChIKeyPHBONFRKBYLSHS-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.36
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (PubChem CID 23968840) has the molecular formula C17H24N3O2PS3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
PubChem CID23968840
Molecular FormulaC17H24N3O2PS3
Molecular Weight429.57 g/mol
Exact Mass429.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
SMILESS=P(CCSc1nc2ccccc2s1)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C17H24N3O2PS3/c24-23(19-5-9-21-10-6-19,20-7-11-22-12-8-20)13-14-25-17-18-15-3-1-2-4-16(15)26-17/h1-4H,5-14H2
InChIKeyPHBONFRKBYLSHS-UHFFFAOYSA-N
XLogP3.36
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
CID 23766478
4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane
CID 163844659
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 2635966
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 30334149
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 4212167

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (CID 23968840) is 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is S=P(CCSc1nc2ccccc2s1)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The InChIKey is PHBONFRKBYLSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N3O2PS3/c24-23(19-5-9-21-10-6-19,20-7-11-22-12-8-20)13-14-25-17-18-15-3-1-2-4-16(15)26-17/h1-4H,5-14H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane has a molecular weight of 429.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 23968840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).