3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C12H10Cl2IN3OS — CID 24506394

IUPAC3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2cc(Cl)cc(Cl)c2I)s1
InChIInChI=1S/C12H10Cl2IN3OS/c1-5(2)11-17-18-12(20-11)16-10(19)7-3-6(13)4-8(14)9(7)15/h3-5H,1-2H3,(H,16,18,19)
InChIKeyDNSZGESQFXQESA-UHFFFAOYSA-N
MW442.11 g/mol
LogP4.83
Rot. Bonds3

About 3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 24506394) has the molecular formula C12H10Cl2IN3OS and a molecular weight of 442.11 g/mol. Its IUPAC name is 3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID24506394
Molecular FormulaC12H10Cl2IN3OS
Molecular Weight442.11 g/mol
Exact Mass440.90
IUPAC Name3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2cc(Cl)cc(Cl)c2I)s1
InChIInChI=1S/C12H10Cl2IN3OS/c1-5(2)11-17-18-12(20-11)16-10(19)7-3-6(13)4-8(14)9(7)15/h3-5H,1-2H3,(H,16,18,19)
InChIKeyDNSZGESQFXQESA-UHFFFAOYSA-N
XLogP4.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.11
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide
CID 5168739
2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1087655
1-(2,4-dichlorophenyl)-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 881026
3,5-dichloro-4-methoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 17013696
4-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623816
N-[5-(1-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 82176351
3,5-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 9247167
2-methyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 47443739
N-[2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 24668236
2-propan-2-ylsulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 17224658
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-iodo-3-methylbenzamide
CID 47399402
3,5-dichloro-N-(3-hydroxy-2-methylpropyl)-2-iodobenzamide
CID 65036837

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 24506394) is 3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is CC(C)c1nnc(NC(=O)c2cc(Cl)cc(Cl)c2I)s1.
What is the InChIKey of 3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is DNSZGESQFXQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2IN3OS/c1-5(2)11-17-18-12(20-11)16-10(19)7-3-6(13)4-8(14)9(7)15/h3-5H,1-2H3,(H,16,18,19).
What are the key properties of 3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 442.11 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 24506394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).