5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one

C11H13IN2OS — CID 143582525

IUPAC5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=INC1CSc2ccccc2N(C)C1=O
InChIInChI=1S/C11H13IN2OS/c1-12-13-8-7-16-10-6-4-3-5-9(10)14(2)11(8)15/h3-6,8,13H,1,7H2,2H3
InChIKeyWSRSJEPEASCLMZ-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.03
Rot. Bonds2

About 5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one

5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 143582525) has the molecular formula C11H13IN2OS and a molecular weight of 348.21 g/mol. Its IUPAC name is 5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID143582525
Molecular FormulaC11H13IN2OS
Molecular Weight348.21 g/mol
Exact Mass347.98
IUPAC Name5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=INC1CSc2ccccc2N(C)C1=O
InChIInChI=1S/C11H13IN2OS/c1-12-13-8-7-16-10-6-4-3-5-9(10)14(2)11(8)15/h3-6,8,13H,1,7H2,2H3
InChIKeyWSRSJEPEASCLMZ-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 76575997
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 138742010
7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]hept-6-enamide
CID 142697711
(2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide
CID 91019386
(3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one
CID 10540370
(2R,3R,4S,5R)-7-(2-fluorophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]hept-6-enamide
CID 67242364
2-(4-hydroxyphenyl)-4-methyl-1,4-benzothiazin-3-one
CID 13375165
(3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one
CID 162467599
tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 68661172
(3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 159707312
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
2-(4-methoxyphenyl)-4-methyl-1,4-benzothiazin-3-one
CID 14244691

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 143582525) is 5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one is C=INC1CSc2ccccc2N(C)C1=O.
What is the InChIKey of 5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is WSRSJEPEASCLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2OS/c1-12-13-8-7-16-10-6-4-3-5-9(10)14(2)11(8)15/h3-6,8,13H,1,7H2,2H3.
What are the key properties of 5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one?
5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 348.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 143582525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).