5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide

C13H9IN2OS3 — CID 79692948

IUPAC5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3csc(I)c3)cc2s1
InChIInChI=1S/C13H9IN2OS3/c1-18-13-16-9-3-2-8(5-10(9)20-13)15-12(17)7-4-11(14)19-6-7/h2-6H,1H3,(H,15,17)
InChIKeySEIOSNMJRYNDEV-UHFFFAOYSA-N
MW432.33 g/mol
LogP4.94
Rot. Bonds3

About 5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide

5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide (PubChem CID 79692948) has the molecular formula C13H9IN2OS3 and a molecular weight of 432.33 g/mol. Its IUPAC name is 5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
PubChem CID79692948
Molecular FormulaC13H9IN2OS3
Molecular Weight432.33 g/mol
Exact Mass431.89
IUPAC Name5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3csc(I)c3)cc2s1
InChIInChI=1S/C13H9IN2OS3/c1-18-13-16-9-3-2-8(5-10(9)20-13)15-12(17)7-4-11(14)19-6-7/h2-6H,1H3,(H,15,17)
InChIKeySEIOSNMJRYNDEV-UHFFFAOYSA-N
XLogP4.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide
CID 31896611
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 2161628
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 23965445
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
N-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]benzamide
CID 24636449
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyridine-2-carboxamide
CID 62954057
4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide
CID 43952417
5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 79987558
3-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 38039780

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide?
The IUPAC name of 5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide (CID 79692948) is 5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide.
What is the SMILES notation for 5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide?
The canonical SMILES for 5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide is CSc1nc2ccc(NC(=O)c3csc(I)c3)cc2s1.
What is the InChIKey of 5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide?
The InChIKey is SEIOSNMJRYNDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2OS3/c1-18-13-16-9-3-2-8(5-10(9)20-13)15-12(17)7-4-11(14)19-6-7/h2-6H,1H3,(H,15,17).
What are the key properties of 5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide?
5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide has a molecular weight of 432.33 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide is sourced from PubChem (CID 79692948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).