N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide

C18H13BrN4OS — CID 3634746

IUPACN-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCOc1cccc(-c2csc(C(C#N)=NNc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C18H13BrN4OS/c1-24-15-4-2-3-12(9-15)17-11-25-18(21-17)16(10-20)23-22-14-7-5-13(19)6-8-14/h2-9,11,22H,1H3
InChIKeyJVQZDUNSSVMRFK-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.92
Rot. Bonds5

About N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide

N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 3634746) has the molecular formula C18H13BrN4OS and a molecular weight of 413.30 g/mol. Its IUPAC name is N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID3634746
Molecular FormulaC18H13BrN4OS
Molecular Weight413.30 g/mol
Exact Mass412.00
IUPAC NameN-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCOc1cccc(-c2csc(C(C#N)=NNc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C18H13BrN4OS/c1-24-15-4-2-3-12(9-15)17-11-25-18(21-17)16(10-20)23-22-14-7-5-13(19)6-8-14/h2-9,11,22H,1H3
InChIKeyJVQZDUNSSVMRFK-UHFFFAOYSA-N
XLogP4.92
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylanilino)-4-(4-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3730657
N-(4-methoxyanilino)-4-naphthalen-1-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3711053
N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3700768
N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3758307
N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3528200
N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3753846
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92910873
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 2843151
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162
(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6276790
(2E)-N-(4-fluoroanilino)-4-(4-phenylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6391708

Frequently Asked Questions

What is the IUPAC name of N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 3634746) is N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide is COc1cccc(-c2csc(C(C#N)=NNc3ccc(Br)cc3)n2)c1.
What is the InChIKey of N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is JVQZDUNSSVMRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4OS/c1-24-15-4-2-3-12(9-15)17-11-25-18(21-17)16(10-20)23-22-14-7-5-13(19)6-8-14/h2-9,11,22H,1H3.
What are the key properties of N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 413.30 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 3634746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).