(NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide

C16H9ClN4O3S3 — CID 46908475

IUPAC(NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide
SMILESO=C1C(Sc2ncn[nH]2)=C/C(=N\S(=O)(=O)c2ccc(Cl)s2)c2ccccc21
InChIInChI=1S/C16H9ClN4O3S3/c17-13-5-6-14(26-13)27(23,24)21-11-7-12(25-16-18-8-19-20-16)15(22)10-4-2-1-3-9(10)11/h1-8H,(H,18,19,20)/b21-11+
InChIKeyHXSFTPPHMGMTPZ-SRZZPIQSSA-N
MW436.93 g/mol
LogP3.57
Rot. Bonds4

About (NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide

(NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide (PubChem CID 46908475) has the molecular formula C16H9ClN4O3S3 and a molecular weight of 436.93 g/mol. Its IUPAC name is (NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound Name(NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide
PubChem CID46908475
Molecular FormulaC16H9ClN4O3S3
Molecular Weight436.93 g/mol
Exact Mass435.95
IUPAC Name(NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide
SMILESO=C1C(Sc2ncn[nH]2)=C/C(=N\S(=O)(=O)c2ccc(Cl)s2)c2ccccc21
InChIInChI=1S/C16H9ClN4O3S3/c17-13-5-6-14(26-13)27(23,24)21-11-7-12(25-16-18-8-19-20-16)15(22)10-4-2-1-3-9(10)11/h1-8H,(H,18,19,20)/b21-11+
InChIKeyHXSFTPPHMGMTPZ-SRZZPIQSSA-N
XLogP3.57
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide?
The IUPAC name of (NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide (CID 46908475) is (NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for (NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for (NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide is O=C1C(Sc2ncn[nH]2)=C/C(=N\S(=O)(=O)c2ccc(Cl)s2)c2ccccc21.
What is the InChIKey of (NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide?
The InChIKey is HXSFTPPHMGMTPZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C16H9ClN4O3S3/c17-13-5-6-14(26-13)27(23,24)21-11-7-12(25-16-18-8-19-20-16)15(22)10-4-2-1-3-9(10)11/h1-8H,(H,18,19,20)/b21-11+.
What are the key properties of (NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide?
(NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide has a molecular weight of 436.93 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 46908475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).