N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide

C15H10N4OS5 — CID 90601820

IUPACN-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide
SMILESCSc1nc2ccc3nc(NC(=S)NC(=O)c4cccs4)sc3c2s1
InChIInChI=1S/C15H10N4OS5/c1-22-15-17-8-5-4-7-10(11(8)25-15)24-14(16-7)19-13(21)18-12(20)9-3-2-6-23-9/h2-6H,1H3,(H2,16,18,19,20,21)
InChIKeyCUNVRVBPUKBRBP-UHFFFAOYSA-N
MW422.61 g/mol
LogP4.82
Rot. Bonds3

About N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide

N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 90601820) has the molecular formula C15H10N4OS5 and a molecular weight of 422.61 g/mol. Its IUPAC name is N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide
PubChem CID90601820
Molecular FormulaC15H10N4OS5
Molecular Weight422.61 g/mol
Exact Mass421.95
IUPAC NameN-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide
SMILESCSc1nc2ccc3nc(NC(=S)NC(=O)c4cccs4)sc3c2s1
InChIInChI=1S/C15H10N4OS5/c1-22-15-17-8-5-4-7-10(11(8)25-15)24-14(16-7)19-13(21)18-12(20)9-3-2-6-23-9/h2-6H,1H3,(H2,16,18,19,20,21)
InChIKeyCUNVRVBPUKBRBP-UHFFFAOYSA-N
XLogP4.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide (CID 90601820) is N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide is CSc1nc2ccc3nc(NC(=S)NC(=O)c4cccs4)sc3c2s1.
What is the InChIKey of N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is CUNVRVBPUKBRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4OS5/c1-22-15-17-8-5-4-7-10(11(8)25-15)24-14(16-7)19-13(21)18-12(20)9-3-2-6-23-9/h2-6H,1H3,(H2,16,18,19,20,21).
What are the key properties of N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide?
N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 422.61 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 90601820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).