N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide

C14H13BrN4OS3 — CID 4170820

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
SMILESCC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C14H13BrN4OS3/c1-8(22-14-16-6-7-21-14)11(20)17-13-19-18-12(23-13)9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H,17,19,20)
InChIKeyWVCKQXMARHEXBD-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.13
Rot. Bonds4

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide (PubChem CID 4170820) has the molecular formula C14H13BrN4OS3 and a molecular weight of 429.39 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
PubChem CID4170820
Molecular FormulaC14H13BrN4OS3
Molecular Weight429.39 g/mol
Exact Mass427.94
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
SMILESCC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C14H13BrN4OS3/c1-8(22-14-16-6-7-21-14)11(20)17-13-19-18-12(23-13)9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H,17,19,20)
InChIKeyWVCKQXMARHEXBD-UHFFFAOYSA-N
XLogP4.13
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(4-Bromophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 46907670
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 803252
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 3495486
2-((4,5-dihydrothiazol-2-yl)thio)-N-(5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl)propanamide
CID 5064440
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716293
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 14494786
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 57399566
(2E)-2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]imino]-1,3-thiazolidin-4-one
CID 171345907
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-chlorobutanamide
CID 3475484
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 4348248
Methyl 2-((2-((5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)acetate
CID 7163721

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide (CID 4170820) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide is CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide?
The InChIKey is WVCKQXMARHEXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4OS3/c1-8(22-14-16-6-7-21-14)11(20)17-13-19-18-12(23-13)9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H,17,19,20).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide has a molecular weight of 429.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide is sourced from PubChem (CID 4170820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).