N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide

C19H16N4O2S3 — CID 18987042

IUPACN-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
SMILESCCN1/C(=C2\SC(=S)N(c3ccc(NNC=O)cc3)C2=O)Sc2ccccc21
InChIInChI=1S/C19H16N4O2S3/c1-2-22-14-5-3-4-6-15(14)27-18(22)16-17(25)23(19(26)28-16)13-9-7-12(8-10-13)21-20-11-24/h3-11,21H,2H2,1H3,(H,20,24)/b18-16+
InChIKeyKPUCRHOKIBSYAM-FBMGVBCBSA-N
MW428.56 g/mol
LogP3.93
Rot. Bonds5

About N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide

N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide (PubChem CID 18987042) has the molecular formula C19H16N4O2S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide.

Molecular Properties

Compound NameN-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
PubChem CID18987042
Molecular FormulaC19H16N4O2S3
Molecular Weight428.56 g/mol
Exact Mass428.04
IUPAC NameN-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
SMILESCCN1/C(=C2\SC(=S)N(c3ccc(NNC=O)cc3)C2=O)Sc2ccccc21
InChIInChI=1S/C19H16N4O2S3/c1-2-22-14-5-3-4-6-15(14)27-18(22)16-17(25)23(19(26)28-16)13-9-7-12(8-10-13)21-20-11-24/h3-11,21H,2H2,1H3,(H,20,24)/b18-16+
InChIKeyKPUCRHOKIBSYAM-FBMGVBCBSA-N
XLogP3.93
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide?
The IUPAC name of N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide (CID 18987042) is N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide.
What is the SMILES notation for N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide?
The canonical SMILES for N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide is CCN1/C(=C2\SC(=S)N(c3ccc(NNC=O)cc3)C2=O)Sc2ccccc21.
What is the InChIKey of N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide?
The InChIKey is KPUCRHOKIBSYAM-FBMGVBCBSA-N. The full InChI is InChI=1S/C19H16N4O2S3/c1-2-22-14-5-3-4-6-15(14)27-18(22)16-17(25)23(19(26)28-16)13-9-7-12(8-10-13)21-20-11-24/h3-11,21H,2H2,1H3,(H,20,24)/b18-16+.
What are the key properties of N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide?
N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide has a molecular weight of 428.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide is sourced from PubChem (CID 18987042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).