N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

C14H8BrClN4OS2 — CID 3354063

IUPACN-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESO=C(Nc1nnc(N=Cc2ccc(Br)s2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C14H8BrClN4OS2/c15-11-6-5-10(22-11)7-17-13-19-20-14(23-13)18-12(21)8-1-3-9(16)4-2-8/h1-7H,(H,18,20,21)
InChIKeyPQBMTMGMALAKQZ-UHFFFAOYSA-N
MW427.74 g/mol
LogP5.02
Rot. Bonds4

About N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (PubChem CID 3354063) has the molecular formula C14H8BrClN4OS2 and a molecular weight of 427.74 g/mol. Its IUPAC name is N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
PubChem CID3354063
Molecular FormulaC14H8BrClN4OS2
Molecular Weight427.74 g/mol
Exact Mass425.90
IUPAC NameN-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESO=C(Nc1nnc(N=Cc2ccc(Br)s2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C14H8BrClN4OS2/c15-11-6-5-10(22-11)7-17-13-19-20-14(23-13)18-12(21)8-1-3-9(16)4-2-8/h1-7H,(H,18,20,21)
InChIKeyPQBMTMGMALAKQZ-UHFFFAOYSA-N
XLogP5.02
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(5-formyl-1,3-thiazol-2-yl)benzamide
CID 71423986
N-(5-amino-1,3,4-thiadiazol-2-yl)-4-bromo-3-chlorobenzamide
CID 81306935
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]pyridine-4-carboxamide
CID 5404552
4-chloro-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 2201164
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 45022644
4-chloro-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3324338
4-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756210
4-chloro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 977301
3-[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907794
4-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192526
4-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5416541

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (CID 3354063) is N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is O=C(Nc1nnc(N=Cc2ccc(Br)s2)s1)c1ccc(Cl)cc1.
What is the InChIKey of N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The InChIKey is PQBMTMGMALAKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClN4OS2/c15-11-6-5-10(22-11)7-17-13-19-20-14(23-13)18-12(21)8-1-3-9(16)4-2-8/h1-7H,(H,18,20,21).
What are the key properties of N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide has a molecular weight of 427.74 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 3354063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).