2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

C14H12IN3O2S — CID 90625349

IUPAC2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccccc1I
InChIInChI=1S/C14H12IN3O2S/c15-9-5-2-1-4-8(9)12(19)18-14-17-10-6-3-7-16-13(20)11(10)21-14/h1-2,4-5H,3,6-7H2,(H,16,20)(H,17,18,19)
InChIKeySXPLDGVJVAXXFJ-UHFFFAOYSA-N
MW413.24 g/mol
LogP2.68
Rot. Bonds2

About 2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (PubChem CID 90625349) has the molecular formula C14H12IN3O2S and a molecular weight of 413.24 g/mol. Its IUPAC name is 2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.

Molecular Properties

Compound Name2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
PubChem CID90625349
Molecular FormulaC14H12IN3O2S
Molecular Weight413.24 g/mol
Exact Mass412.97
IUPAC Name2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccccc1I
InChIInChI=1S/C14H12IN3O2S/c15-9-5-2-1-4-8(9)12(19)18-14-17-10-6-3-7-16-13(20)11(10)21-14/h1-2,4-5H,3,6-7H2,(H,16,20)(H,17,18,19)
InChIKeySXPLDGVJVAXXFJ-UHFFFAOYSA-N
XLogP2.68
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-1-carboxamide
CID 90625368
2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625280
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-2-carboxamide
CID 90625369
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide
CID 72719984
6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridazine-3-carboxamide
CID 90625272
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,2-oxazole-5-carboxamide
CID 90625255
6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyran-3-carboxamide
CID 90625440
1-(2-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
CID 90625544
3-(dimethylamino)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625460
2-naphthalen-1-yl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
CID 90625397
4-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625358
5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625361

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The IUPAC name of 2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (CID 90625349) is 2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.
What is the SMILES notation for 2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The canonical SMILES for 2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is O=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccccc1I.
What is the InChIKey of 2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The InChIKey is SXPLDGVJVAXXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O2S/c15-9-5-2-1-4-8(9)12(19)18-14-17-10-6-3-7-16-13(20)11(10)21-14/h1-2,4-5H,3,6-7H2,(H,16,20)(H,17,18,19).
What are the key properties of 2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide has a molecular weight of 413.24 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is sourced from PubChem (CID 90625349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).