4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide

C16H15N3O3S3 — CID 1049139

IUPAC4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide
SMILESCSC(=NS(=O)(=O)c1ccc(Nc2nc3ccccc3o2)cc1)SC
InChIInChI=1S/C16H15N3O3S3/c1-23-16(24-2)19-25(20,21)12-9-7-11(8-10-12)17-15-18-13-5-3-4-6-14(13)22-15/h3-10H,1-2H3,(H,17,18)
InChIKeyQLYMNCUMXBPMPM-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.34
Rot. Bonds4

About 4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide

4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide (PubChem CID 1049139) has the molecular formula C16H15N3O3S3 and a molecular weight of 393.52 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide
PubChem CID1049139
Molecular FormulaC16H15N3O3S3
Molecular Weight393.52 g/mol
Exact Mass393.03
IUPAC Name4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide
SMILESCSC(=NS(=O)(=O)c1ccc(Nc2nc3ccccc3o2)cc1)SC
InChIInChI=1S/C16H15N3O3S3/c1-23-16(24-2)19-25(20,21)12-9-7-11(8-10-12)17-15-18-13-5-3-4-6-14(13)22-15/h3-10H,1-2H3,(H,17,18)
InChIKeyQLYMNCUMXBPMPM-UHFFFAOYSA-N
XLogP4.34
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide?
The IUPAC name of 4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide (CID 1049139) is 4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide is CSC(=NS(=O)(=O)c1ccc(Nc2nc3ccccc3o2)cc1)SC.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide?
The InChIKey is QLYMNCUMXBPMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S3/c1-23-16(24-2)19-25(20,21)12-9-7-11(8-10-12)17-15-18-13-5-3-4-6-14(13)22-15/h3-10H,1-2H3,(H,17,18).
What are the key properties of 4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide?
4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide has a molecular weight of 393.52 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide is sourced from PubChem (CID 1049139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).