(E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine

C18H17BrN4S — CID 6905400

IUPAC(E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESCC(C)/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccncc1
InChIInChI=1S/C18H17BrN4S/c1-13(2)22-18-23(21-11-14-7-9-20-10-8-14)17(12-24-18)15-5-3-4-6-16(15)19/h3-13H,1-2H3/b21-11+,22-18-
InChIKeyPKQCDLQYIREFNB-ITJYHKESSA-N
MW401.33 g/mol
LogP4.57
Rot. Bonds4

About (E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine

(E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine (PubChem CID 6905400) has the molecular formula C18H17BrN4S and a molecular weight of 401.33 g/mol. Its IUPAC name is (E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine
PubChem CID6905400
Molecular FormulaC18H17BrN4S
Molecular Weight401.33 g/mol
Exact Mass400.04
IUPAC Name(E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESCC(C)/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccncc1
InChIInChI=1S/C18H17BrN4S/c1-13(2)22-18-23(21-11-14-7-9-20-10-8-14)17(12-24-18)15-5-3-4-6-16(15)19/h3-13H,1-2H3/b21-11+,22-18-
InChIKeyPKQCDLQYIREFNB-ITJYHKESSA-N
XLogP4.57
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135556508
4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23770083
N-methyl-4-naphthalen-1-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23907138
3-[(4-methylphenyl)methylideneamino]-N-propan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23884154
4-(2-bromophenyl)-N-phenyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23934042
4-(3-bromophenyl)-N-ethyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23993224
4-naphthalen-1-yl-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23823524
4-(2-fluorophenyl)-3-(2-phenylpropylideneamino)-N-propan-2-yl-1,3-thiazol-2-imine
CID 23797227
4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23935911
4-[[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135723360
4-(3-bromophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23769321
4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135693034

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine (CID 6905400) is (E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine is CC(C)/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccncc1.
What is the InChIKey of (E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is PKQCDLQYIREFNB-ITJYHKESSA-N. The full InChI is InChI=1S/C18H17BrN4S/c1-13(2)22-18-23(21-11-14-7-9-20-10-8-14)17(12-24-18)15-5-3-4-6-16(15)19/h3-13H,1-2H3/b21-11+,22-18-.
What are the key properties of (E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine?
(E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 401.33 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bromophenyl)-N-propan-2-yl-3-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6905400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).