N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide

C20H17N3O4S3 — CID 118090064

IUPACN,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1-c1cncc2cc(/C=C3/SC(=S)NC3=O)oc12
InChIInChI=1S/C20H17N3O4S3/c1-11-6-14(30(25,26)23(2)3)4-5-15(11)16-10-21-9-12-7-13(27-18(12)16)8-17-19(24)22-20(28)29-17/h4-10H,1-3H3,(H,22,24,28)/b17-8+
InChIKeyQJXRVYXIFQOSAA-CAOOACKPSA-N
MW459.57 g/mol
LogP3.54
Rot. Bonds4

About N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide

N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide (PubChem CID 118090064) has the molecular formula C20H17N3O4S3 and a molecular weight of 459.57 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide
PubChem CID118090064
Molecular FormulaC20H17N3O4S3
Molecular Weight459.57 g/mol
Exact Mass459.04
IUPAC NameN,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1-c1cncc2cc(/C=C3/SC(=S)NC3=O)oc12
InChIInChI=1S/C20H17N3O4S3/c1-11-6-14(30(25,26)23(2)3)4-5-15(11)16-10-21-9-12-7-13(27-18(12)16)8-17-19(24)22-20(28)29-17/h4-10H,1-3H3,(H,22,24,28)/b17-8+
InChIKeyQJXRVYXIFQOSAA-CAOOACKPSA-N
XLogP3.54
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide?
The IUPAC name of N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide (CID 118090064) is N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide.
What is the SMILES notation for N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide?
The canonical SMILES for N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C)ccc1-c1cncc2cc(/C=C3/SC(=S)NC3=O)oc12.
What is the InChIKey of N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide?
The InChIKey is QJXRVYXIFQOSAA-CAOOACKPSA-N. The full InChI is InChI=1S/C20H17N3O4S3/c1-11-6-14(30(25,26)23(2)3)4-5-15(11)16-10-21-9-12-7-13(27-18(12)16)8-17-19(24)22-20(28)29-17/h4-10H,1-3H3,(H,22,24,28)/b17-8+.
What are the key properties of N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide?
N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide has a molecular weight of 459.57 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-4-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide is sourced from PubChem (CID 118090064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).